2-(aminomethyl)-3-chloro-N-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 285200
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: c1(c(N(Cc2cnccc2)C)cccc1Cl)CN
• Canonical SMILES: NCc1c(Cl)cccc1N(Cc1cccnc1)C
• InChI: InChI=1S/C14H16ClN3/c1-18(10-11-4-3-7-17-9-11)14-6-2-5-13(15)12(14)8-16/h2-7,9H,8,10,16H2,1H3
• InChIKey: YNPNHZJWBXDKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3-chloro-N-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 2-(aminomethyl)-3-chloro-N-methyl-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 2-(aminomethyl)-3-chloro-N-methyl-N-(pyridin-3-ylmethyl)aniline

Database IDs

• MDL Number: MFCD12435260
• PubChem SID: 180670731
• PubChem CID: 43563639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5940174
• LogD (pH = 7.4): 0.92581236
• Log P: 2.3179035
• Molar Refractivity: 76.2205 cm^3
• Polarizability: 29.074604 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%