3-(3,4-dichlorophenyl)pentan-3-amine hydrochloride

• ChemBase ID: 270524
• Molecular Formular: C11H16Cl3N
• Molecular Mass: 268.61044
• Monoisotopic Mass: 267.03483256
• SMILES: c1(cc(c(cc1)Cl)Cl)C(N)(CC)CC.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)Cl)(CC)N.Cl
• InChI: InChI=1S/C11H15Cl2N.ClH/c1-3-11(14,4-2)8-5-6-9(12)10(13)7-8;/h5-7H,3-4,14H2,1-2H3;1H
• InChIKey: DORLGAVZHNXNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480415
• PubChem SID: 164326434
• PubChem CID: 50988200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0339656
• LogD (pH = 7.4): 1.6506519
• Log P: 4.0493
• Molar Refractivity: 62.246 cm^3
• Polarizability: 24.813942 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 4.166

Product Information

• Purity: 95%