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

• ChemBase ID: 299073
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C(C)(C)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)12-8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3
• InChIKey: RVROZYOHWNUUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(4-methoxyphenyl)methyl]amine
• Synonyms: N-(4-Methoxybenzyl)isopropylamine; N-Isopropyl-4-methoxybenzylamine; N-(4-methoxybenzyl)propan-2-amine

Database IDs

• CAS Number: 70894-74-5
• MDL Number: MFCD06740633
• PubChem SID: 180684604
• PubChem CID: 4777650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0554174
• LogD (pH = 7.4): -0.16576013
• Log P: 2.1473064
• Molar Refractivity: 54.9366 cm^3
• Polarizability: 21.759142 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%