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

• ChemBase ID: 17492
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: c1(C(N(CC)CC)CN)c(cccc1)Cl
• Canonical SMILES: NCC(c1ccccc1Cl)N(CC)CC
• InChI: InChI=1S/C12H19ClN2/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13/h5-8,12H,3-4,9,14H2,1-2H3
• InChIKey: HBCFIRRZLOLLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 851169-07-8
• MDL Number: MFCD06655069
• PubChem SID: 160980799
• PubChem CID: 3798106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9914865
• LogD (pH = 7.4): 0.95016074
• Log P: 2.4950864
• Molar Refractivity: 66.5227 cm^3
• Polarizability: 26.301952 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%