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

• ChemBase ID: 18988
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2ccc(cc2)CN)CCCC1
• Canonical SMILES: NCc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C11H16N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
• InChIKey: OCVQUKOCFUOCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(pyrrolidin-1-yl)phenyl]methanamine
• Synonyms: [4-(Pyrrolidin-1-yl)phenyl]methylamine; 4-(Pyrrolidin-1-yl)benzylamine 97%; [4-(1-pyrrolidinyl)phenyl]methanamine; 1-(4-pyrrolidin-1-ylphenyl)methanamine; (4-(Pyrrolidin-1-yl)phenyl)methanamine; 4-Pyrrolidin-1-yl-benzylamine

Database IDs

• CAS Number: 114365-04-7
• MDL Number: MFCD04971090
• PubChem SID: 160982295
• PubChem CID: 7017834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.453002
• LogD (pH = 7.4): -0.55214864
• Log P: 1.6128556
• Molar Refractivity: 56.501 cm^3
• Polarizability: 21.500244 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%