2,2-dimethyl-5-phenylpentan-1-amine hydrochloride

• ChemBase ID: 274690
• Molecular Formular: C13H22ClN
• Molecular Mass: 227.77348
• Monoisotopic Mass: 227.14407739
• SMILES: C(CN)(CCCc1ccccc1)(C)C.Cl
• Canonical SMILES: NCC(CCCc1ccccc1)(C)C.Cl
• InChI: InChI=1S/C13H21N.ClH/c1-13(2,11-14)10-6-9-12-7-4-3-5-8-12;/h3-5,7-8H,6,9-11,14H2,1-2H3;1H
• InChIKey: ZVGSGHKTOYUJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-phenylpentan-1-amine hydrochloride
• IUPAC Traditional name: 2,2-dimethyl-5-phenylpentan-1-amine hydrochloride
• Synonyms: 2,2-dimethyl-5-phenylpentan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838953
• PubChem SID: 164330600
• PubChem CID: 54593327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44863707
• LogD (pH = 7.4): 1.0583268
• Log P: 3.4643552
• Molar Refractivity: 61.9591 cm^3
• Polarizability: 24.753477 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.668

Product Information

• Purity: 95%