methyl({[3-(pyrrolidin-1-yl)phenyl]methyl})amine

• ChemBase ID: 92551
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2cc(ccc2)CNC)CCCC1
• Canonical SMILES: CNCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C12H18N2/c1-13-10-11-5-4-6-12(9-11)14-7-2-3-8-14/h4-6,9,13H,2-3,7-8,10H2,1H3
• InChIKey: UPWCDHABVAGLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyrrolidin-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(pyrrolidin-1-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-N-(3-pyrrolidin-1-ylbenzyl)amine 97%

Database IDs

• CAS Number: 828242-07-5
• MDL Number: MFCD08271901
• PubChem SID: 162079249
• PubChem CID: 18525744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1957709
• LogD (pH = 7.4): -0.24418099
• Log P: 2.045436
• Molar Refractivity: 61.2756 cm^3
• Polarizability: 23.346905 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true