1-(3,4-dichlorophenyl)butan-1-amine hydrochloride

• ChemBase ID: 265702
• Molecular Formular: C10H14Cl3N
• Molecular Mass: 254.58386
• Monoisotopic Mass: 253.01918249
• SMILES: c1(cc(ccc1Cl)C(N)CCC)Cl.Cl
• Canonical SMILES: CCCC(c1ccc(c(c1)Cl)Cl)N.Cl
• InChI: InChI=1S/C10H13Cl2N.ClH/c1-2-3-10(13)7-4-5-8(11)9(12)6-7;/h4-6,10H,2-3,13H2,1H3;1H
• InChIKey: GVPJQUXPUXYTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)butan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)butan-1-amine hydrochloride
• Synonyms: 1-(3,4-dichlorophenyl)butan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD14705828
• PubChem SID: 164321612
• PubChem CID: 47002488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.69277185
• LogD (pH = 7.4): 1.5412841
• Log P: 3.6907697
• Molar Refractivity: 57.6848 cm^3
• Polarizability: 22.97477 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318°C
• Hydrophobicity(logP): 3.767

Product Information

• Purity: 95%