[2-amino-1-(2-chlorophenyl)ethyl](methyl)amine

• ChemBase ID: 116870
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1(c(Cl)cccc1)C(NC)CN
• Canonical SMILES: CNC(c1ccccc1Cl)CN
• InChI: InChI=1S/C9H13ClN2/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9,12H,6,11H2,1H3
• InChIKey: OMMHSSFZVPGELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(2-chlorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [2-amino-1-(2-chlorophenyl)ethyl](methyl)amine
• Synonyms: 1-(2-chlorophenyl)-N~1~-methylethane-1,2-diamine

Database IDs

• PubChem SID: 162107079
• PubChem CID: 13734651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.376222
• LogD (pH = 7.4): -0.25171068
• Log P: 1.3984226
• Molar Refractivity: 51.7308 cm^3
• Polarizability: 20.76866 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.482

Product Information

• Purity: 95+%