4-[4-(propan-2-yloxy)phenyl]butan-2-amine

• ChemBase ID: 260842
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: O(c1ccc(CCC(N)C)cc1)C(C)C
• Canonical SMILES: CC(CCc1ccc(cc1)OC(C)C)N
• InChI: InChI=1S/C13H21NO/c1-10(2)15-13-8-6-12(7-9-13)5-4-11(3)14/h6-11H,4-5,14H2,1-3H3
• InChIKey: KJAYQKCSZPBMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yloxy)phenyl]butan-2-amine
• IUPAC Traditional name: 4-(4-isopropoxyphenyl)butan-2-amine
• Synonyms: 4-[4-(propan-2-yloxy)phenyl]butan-2-amine

Database IDs

• MDL Number: MFCD09734176
• PubChem SID: 164316752
• PubChem CID: 16787415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16072547
• LogD (pH = 7.4): 0.22038862
• Log P: 2.8645308
• Molar Refractivity: 63.9368 cm^3
• Polarizability: 25.3748 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.878

Product Information

• Purity: 95%