1-(4-propoxyphenyl)propan-1-amine hydrochloride

• ChemBase ID: 45256
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(ccc(cc1)OCCC)C(N)CC.Cl
• Canonical SMILES: CCCOc1ccc(cc1)C(CC)N.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2;/h5-8,12H,3-4,9,13H2,1-2H3;1H
• InChIKey: GKMHJNUABIDYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propoxyphenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-propoxyphenyl)propan-1-amine hydrochloride
• Synonyms: [1-(4-Propoxyphenyl)propyl]amine hydrochloride

Database IDs

• MDL Number: MFCD10703566
• PubChem SID: 162050019
• PubChem CID: 24779673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24851507
• LogD (pH = 7.4): 0.47901723
• Log P: 2.7597709
• Molar Refractivity: 59.21 cm^3
• Polarizability: 23.6049 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false