N-methyl-N-(pyrrolidin-2-ylmethyl)aniline

• ChemBase ID: 266444
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N(CC1NCCC1)(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CC1CCCN1
• InChI: InChI=1S/C12H18N2/c1-14(10-11-6-5-9-13-11)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3
• InChIKey: LKKBLTKKWIBCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
• IUPAC Traditional name: N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
• Synonyms: N-methyl-N-(pyrrolidin-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11154959
• PubChem SID: 164322354
• PubChem CID: 13275117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.054229
• LogD (pH = 7.4): -0.74577916
• Log P: 2.1824508
• Molar Refractivity: 60.4222 cm^3
• Polarizability: 23.352057 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%