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

• ChemBase ID: 34354
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1cc(ccc1N1CCCC1)CNC
• Canonical SMILES: CNCc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C12H18N2/c1-13-10-11-4-6-12(7-5-11)14-8-2-3-9-14/h4-7,13H,2-3,8-10H2,1H3
• InChIKey: DJSIBXGPJNBMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-N-(4-pyrrolidin-1-ylbenzyl)amine; N-Methyl-N-(4-pyrrolidin-1-ylbenzyl)amine, tech

Database IDs

• CAS Number: 823188-79-0
• MDL Number: MFCD07686040
• PubChem SID: 160997661
• PubChem CID: 7064073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2111704
• LogD (pH = 7.4): -0.3061197
• Log P: 2.045436
• Molar Refractivity: 61.2756 cm^3
• Polarizability: 23.346867 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 290°C
• Hydrophobicity(logP): 2.309

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%