(propan-2-yl)({[3-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 29121
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(OC(C)C)cc(CNC(C)C)ccc1
• Canonical SMILES: CC(NCc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C13H21NO/c1-10(2)14-9-12-6-5-7-13(8-12)15-11(3)4/h5-8,10-11,14H,9H2,1-4H3
• InChIKey: HNBQEMQVYYHILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)({[3-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [(3-isopropoxyphenyl)methyl](isopropyl)amine
• Synonyms: N-(3-Isopropoxybenzyl)-2-propanamine

Database IDs

• MDL Number: MFCD10687750
• PubChem SID: 160992428
• PubChem CID: 28308372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2749176
• LogD (pH = 7.4): 0.67493033
• Log P: 2.9206893
• Molar Refractivity: 64.104 cm^3
• Polarizability: 25.451736 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