[2-(pyrrolidin-1-yl)phenyl]methanamine

• ChemBase ID: 31339
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2c(CN)cccc2)CCCC1
• Canonical SMILES: NCc1ccccc1N1CCCC1
• InChI: InChI=1S/C11H16N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2
• InChIKey: PLXNYYYHSZRVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(pyrrolidin-1-yl)phenyl]methanamine
• Synonyms: (2-pyrrolidin-1-ylphenyl)methylamine; [2-(pyrrolidin-1-yl)phenyl]methanamine; 2-Pyrrolidin-1-yl-benzylamine; (2-Pyrrolidin-1-ylphenyl)methylamine 97%

Database IDs

• CAS Number: 72752-53-5
• MDL Number: MFCD04971089
• PubChem SID: 160994646
• PubChem CID: 6924577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3135703
• LogD (pH = 7.4): -0.051481664
• Log P: 1.6128556
• Molar Refractivity: 56.501 cm^3
• Polarizability: 21.500532 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 111°C
• Hydrophobicity(logP): 1.373

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%