[(2-methoxyphenyl)methyl](propan-2-yl)amine

• ChemBase ID: 29114
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(CNC(C)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)12-8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3
• InChIKey: CWHRRDWIVPFDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(2-methoxyphenyl)methyl]amine
• Synonyms: N-(2-methoxybenzyl)propan-2-amine; N-(2-Methoxybenzyl)-2-propanamine

Database IDs

• CAS Number: 756474-36-9
• MDL Number: MFCD08691655
• PubChem SID: 160992421
• PubChem CID: 11458027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9695397
• LogD (pH = 7.4): 0.3389393
• Log P: 2.1473064
• Molar Refractivity: 54.9366 cm^3
• Polarizability: 21.759392 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false