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2-(Pyrrolidin-1-ylmethyl)aniline , CAS No.55727-59-8
Discover 2-(Pyrrolidin-1-ylmethyl)aniline by Aladdin Scientific in for only $159.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-[(pyrrolidin-1-yl)methyl]aniline | EN300-39026 | 2-(Pyrrolidin-1-ylmethyl)aniline, AldrichCPR | GWPIHNDIYNLVOT-UHFFFAOYSA-N | DTXSID20295032 | BB 0220220 | NCIOpen2_002049 | NSC99364 | NSC-99364 | HMS1696D13 | MFCD01546257 | 2-Pyrrolidin-1-ylmethyl-anil
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylmethylamines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines Aniline and substituted anilines Aralkylamines N-alkylpyrrolidines Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Amine - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-(pyrrolidin-1-ylmethyl)aniline
INCHI
InChI=1S/C11H16N2/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2
InChIKey
GWPIHNDIYNLVOT-UHFFFAOYSA-N
Smiles
C1CCN(C1)CC2=CC=CC=C2N
Isomeric SMILES
C1CCN(C1)CC2=CC=CC=C2N
PubChem CID
264311
Molecular Weight
176.26
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
176.260 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
176.131 Da
Monoisotopic Mass
176.131 Da
Topological Polar Surface Area
29.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
152.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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