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

• ChemBase ID: 17013
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1(C(N(C)C)CN)c(cccc1)Cl
• Canonical SMILES: NCC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3
• InChIKey: JXJCCQYPULQIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 791601-04-2
• MDL Number: MFCD01631938
• PubChem SID: 160980320
• PubChem CID: 3158580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3794736
• LogD (pH = 7.4): 0.28992873
• Log P: 1.7814705
• Molar Refractivity: 57.0255 cm^3
• Polarizability: 22.612692 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Partition Coefficient: 1.75
• Hydrophobicity(logP): 2.026

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%