{2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methanamine

• ChemBase ID: 254238
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(Cc2ccc(c3c(CN)cccc3)cc2)CCCC1
• Canonical SMILES: NCc1ccccc1c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C18H22N2/c19-13-17-5-1-2-6-18(17)16-9-7-15(8-10-16)14-20-11-3-4-12-20/h1-2,5-10H,3-4,11-14,19H2
• InChIKey: WSKQPLKZRFNERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methanamine
• IUPAC Traditional name: {2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methanamine
• Synonyms: [4'-(pyrrolidin-1-ylmethyl)-1,1'-biphenyl-2-yl]methylamine

Database IDs

• MDL Number: MFCD09049744
• PubChem SID: 164310148
• PubChem CID: 16777293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3201108
• LogD (pH = 7.4): -1.327683
• Log P: 3.0934339
• Molar Refractivity: 85.7513 cm^3
• Polarizability: 34.832905 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.15

Product Information

• Purity: 95%