methyl({[4-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine

• ChemBase ID: 90454
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CCCC1)Cc1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C13H20N2/c1-14-10-12-4-6-13(7-5-12)11-15-8-2-3-9-15/h4-7,14H,2-3,8-11H2,1H3
• InChIKey: PJTVZWBZDHZISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• Synonyms: N-{4-[(Methylamino)methyl]benzyl]pyrrolidine; N-Methyl-4-(pyrrolidin-1-ylmethyl)benzylamine

Database IDs

• CAS Number: 884507-40-8
• MDL Number: MFCD08060619
• PubChem SID: 162077262
• PubChem CID: 18525869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.643134
• LogD (pH = 7.4): -2.2584474
• Log P: 1.8787888
• Molar Refractivity: 65.3897 cm^3
• Polarizability: 25.595165 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 95%