[2-amino-1-(4-chlorophenyl)ethyl]diethylamine

• ChemBase ID: 31562
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: C(c1ccc(cc1)Cl)(N(CC)CC)CN
• Canonical SMILES: NCC(c1ccc(cc1)Cl)N(CC)CC
• InChI: InChI=1S/C12H19ClN2/c1-3-15(4-2)12(9-14)10-5-7-11(13)8-6-10/h5-8,12H,3-4,9,14H2,1-2H3
• InChIKey: DTKJQBJNCCDZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(4-chlorophenyl)ethyl]diethylamine
• IUPAC Traditional name: [2-amino-1-(4-chlorophenyl)ethyl]diethylamine
• Synonyms: 1-(4-Chloro-phenyl)-N*1*,N*1*-diethyl-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD08667747
• PubChem SID: 160994869
• PubChem CID: 16642434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8630742
• LogD (pH = 7.4): 0.44936764
• Log P: 2.4950864
• Molar Refractivity: 66.5227 cm^3
• Polarizability: 26.296701 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false