[2-amino-1-(3-chlorophenyl)ethyl]dimethylamine

• ChemBase ID: 31812
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1(C(N(C)C)CN)cc(Cl)ccc1
• Canonical SMILES: NCC(c1cccc(c1)Cl)N(C)C
• InChI: InChI=1S/C10H15ClN2/c1-13(2)10(7-12)8-4-3-5-9(11)6-8/h3-6,10H,7,12H2,1-2H3
• InChIKey: MSSOZCIZQIKCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(3-chlorophenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(3-chlorophenyl)ethyl]dimethylamine
• Synonyms: 1-(3-Chloro-phenyl)-N*1*,N*1*-dimethyl-ethane-1,2-diamine; 1-(3-chlorophenyl)-N1,N1-dimethylethane-1,2-diamine

Database IDs

• CAS Number: 96798-20-8
• MDL Number: MFCD09262078
• PubChem SID: 160995119
• PubChem CID: 16642810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1092522
• LogD (pH = 7.4): 0.06601827
• Log P: 1.7814705
• Molar Refractivity: 57.0255 cm^3
• Polarizability: 22.60815 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false