methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine

• ChemBase ID: 59471
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2c(CNC)cccc2)CCCC1
• Canonical SMILES: CNCc1ccccc1CN1CCCC1
• InChI: InChI=1S/C13H20N2/c1-14-10-12-6-2-3-7-13(12)11-15-8-4-5-9-15/h2-3,6-7,14H,4-5,8-11H2,1H3
• InChIKey: KYDQZFXRJQXNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• Synonyms: N-Methyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]-methanamine; N-methyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]methanamine

Database IDs

• CAS Number: 920461-58-1
• MDL Number: MFCD08060617
• PubChem SID: 162064234
• PubChem CID: 28063988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6319795
• LogD (pH = 7.4): -2.221395
• Log P: 1.8787888
• Molar Refractivity: 65.3897 cm^3
• Polarizability: 25.59517 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false