[2-(4-methoxyphenyl)ethyl](propan-2-yl)amine

• ChemBase ID: 29112
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(C)C
• InChI: InChI=1S/C12H19NO/c1-10(2)13-9-8-11-4-6-12(14-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: RUFDGSSUOBSVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[2-(4-methoxyphenyl)ethyl]amine
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]propan-2-amine; N-(4-Methoxyphenethyl)-2-propanamine

Database IDs

• CAS Number: 884497-51-2
• MDL Number: MFCD05863687
• PubChem SID: 160992419
• PubChem CID: 3487592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7936709
• LogD (pH = 7.4): -0.288266
• Log P: 2.4359674
• Molar Refractivity: 59.6916 cm^3
• Polarizability: 23.527994 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false