3-[(propan-2-yl)amino]phenol

• ChemBase ID: 277822
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: N(c1cc(O)ccc1)C(C)C
• Canonical SMILES: CC(Nc1cccc(c1)O)C
• InChI: InChI=1S/C9H13NO/c1-7(2)10-8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3
• InChIKey: VDJZDFBTZXYTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)amino]phenol
• IUPAC Traditional name: 3-(isopropylamino)phenol
• Synonyms: 3-(propan-2-ylamino)phenol

Database IDs

• MDL Number: MFCD11163611
• PubChem SID: 164333732
• PubChem CID: 90115

CALCULATED PROPERTIES

• Acid pKa: 9.793331
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8568388
• LogD (pH = 7.4): 1.913273
• Log P: 1.9158416
• Molar Refractivity: 47.4001 cm^3
• Polarizability: 17.600739 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%