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

• ChemBase ID: 78589
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CCCC1)Cc1cccc(c1)CNC
• Canonical SMILES: CNCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C13H20N2/c1-14-10-12-5-4-6-13(9-12)11-15-7-2-3-8-15/h4-6,9,14H,2-3,7-8,10-11H2,1H3
• InChIKey: KLOQOEPFPGJWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• Synonyms: 1-{3-[(Methylamino)methyl]benzyl}pyrrolidine; N-Methyl-1-[(3-pyrrolidin-1-ylmethyl)phenyl]methylamine; N-Methyl-3-[(pyrrolidin-1-y)lmethyl]benzylamine 90+%

Database IDs

• CAS Number: 884507-46-4
• MDL Number: MFCD08060618
• PubChem SID: 162043352
• PubChem CID: 18525873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.598361
• LogD (pH = 7.4): -2.1311703
• 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