ethyl(3-methylhexan-2-yl)amine hydrochloride

• ChemBase ID: 272051
• Molecular Formular: C9H22ClN
• Molecular Mass: 179.73068
• Monoisotopic Mass: 179.14407739
• SMILES: N(C(C(CCC)C)C)CC.Cl
• Canonical SMILES: CCCC(C(NCC)C)C.Cl
• InChI: InChI=1S/C9H21N.ClH/c1-5-7-8(3)9(4)10-6-2;/h8-10H,5-7H2,1-4H3;1H
• InChIKey: KXNTXPNZNSVDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(3-methylhexan-2-yl)amine hydrochloride
• IUPAC Traditional name: ethyl(3-methylhexan-2-yl)amine hydrochloride
• Synonyms: ethyl(3-methylhexan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD18089488
• PubChem SID: 164327961
• PubChem CID: 50988214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.524608
• LogD (pH = 7.4): -0.3141076
• Log P: 2.713945
• Molar Refractivity: 46.807 cm^3
• Polarizability: 18.883202 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.835

Product Information

• Purity: 95%