3-phenylpentan-3-amine hydrochloride

• ChemBase ID: 66564
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: NC(CC)(CC)c1ccccc1.Cl
• Canonical SMILES: CCC(c1ccccc1)(CC)N.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-3-11(12,4-2)10-8-6-5-7-9-10;/h5-9H,3-4,12H2,1-2H3;1H
• InChIKey: RKYQFKGYZSIYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpentan-3-amine hydrochloride
• IUPAC Traditional name: 3-phenylpentan-3-amine hydrochloride
• Synonyms: 3-Phenyl-3-pentylamine hydrochloride

Database IDs

• CAS Number: 104177-96-0
• MDL Number: MFCD08275694
• PubChem SID: 162032301
• PubChem CID: 45036910

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17932825
• LogD (pH = 7.4): 0.33043623
• Log P: 2.8412108
• Molar Refractivity: 52.6364 cm^3
• Polarizability: 21.136889 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%