2-(4-tert-butylphenyl)propan-1-amine hydrochloride

• ChemBase ID: 72282
• Molecular Formular: C13H22ClN
• Molecular Mass: 227.77348
• Monoisotopic Mass: 227.14407739
• SMILES: C(c1ccc(cc1)C(CN)C)(C)(C)C.Cl
• Canonical SMILES: NCC(c1ccc(cc1)C(C)(C)C)C.Cl
• InChI: InChI=1S/C13H21N.ClH/c1-10(9-14)11-5-7-12(8-6-11)13(2,3)4;/h5-8,10H,9,14H2,1-4H3;1H
• InChIKey: VLVFBMLMCFMDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-tert-butylphenyl)propan-1-amine hydrochloride
• Synonyms: [2-(4-tert-Butylphenyl)propyl]amine hydrochloride

Database IDs

• PubChem SID: 162104096
• PubChem CID: 71299975

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28642672
• LogD (pH = 7.4): 0.9705588
• Log P: 3.2977045
• Molar Refractivity: 62.4239 cm^3
• Polarizability: 24.666574 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT