3-{[(1-cyclopropylethyl)amino]methyl}phenol

• ChemBase ID: 267684
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(CC1)C(NCc1cc(O)ccc1)C
• Canonical SMILES: CC(C1CC1)NCc1cccc(c1)O
• InChI: InChI=1S/C12H17NO/c1-9(11-5-6-11)13-8-10-3-2-4-12(14)7-10/h2-4,7,9,11,13-14H,5-6,8H2,1H3
• InChIKey: BCRVUHIMXVHONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-cyclopropylethyl)amino]methyl}phenol
• IUPAC Traditional name: 3-{[(1-cyclopropylethyl)amino]methyl}phenol
• Synonyms: 3-{[(1-cyclopropylethyl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD12193533
• PubChem SID: 164323594
• PubChem CID: 43400173

CALCULATED PROPERTIES

• Acid pKa: 8.996528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7489424
• LogD (pH = 7.4): 0.33280662
• Log P: 1.6003412
• Molar Refractivity: 57.6477 cm^3
• Polarizability: 22.792416 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%