(4-pentylphenyl)methanamine hydrochloride

• ChemBase ID: 80084
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: NCc1ccc(cc1)CCCCC.Cl
• Canonical SMILES: CCCCCc1ccc(cc1)CN.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;/h6-9H,2-5,10,13H2,1H3;1H
• InChIKey: YKYLFYOEGHUVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-pentylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-pentylphenyl)methanamine hydrochloride
• Synonyms: 4-Pentylbenzylamine hydrochloride

Database IDs

• CAS Number: 105254-43-1
• MDL Number: MFCD00276563
• PubChem SID: 162067204
• PubChem CID: 2775784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39835796
• LogD (pH = 7.4): 1.3001713
• Log P: 3.3907104
• Molar Refractivity: 57.9766 cm^3
• Polarizability: 22.901327 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true