1-phenylpropan-1-amine hydrochloride

• ChemBase ID: 32181
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1(C(N)CC)ccccc1.Cl
• Canonical SMILES: CCC(c1ccccc1)N.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-2-9(10)8-6-4-3-5-7-8;/h3-7,9H,2,10H2,1H3;1H
• InChIKey: GRVMJKAAXNELJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpropan-1-amine hydrochloride
• IUPAC Traditional name: 1-phenylpropan-1-amine hydrochloride
• Synonyms: 1-Phenyl-1-propanamine hydrochloride

Database IDs

• MDL Number: MFCD00267814
• PubChem SID: 160995488
• PubChem CID: 12508886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9707711
• LogD (pH = 7.4): -0.2515309
• Log P: 2.0381117
• Molar Refractivity: 43.4742 cm^3
• Polarizability: 17.443645 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false