1-(2-amino-4-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 47687
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1(c2c(cc(cc2)C)N)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccc(cc1N)C
• InChI: InChI=1S/C11H16N2O/c1-8-2-3-11(10(12)6-8)13-5-4-9(14)7-13/h2-3,6,9,14H,4-5,7,12H2,1H3
• InChIKey: VSXNSDXMIVJQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-amino-4-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-(2-Amino-4-methylphenyl)-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13561452
• PubChem SID: 162052450
• PubChem CID: 53407940

CALCULATED PROPERTIES

• Acid pKa: 14.832549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9981417
• LogD (pH = 7.4): 1.0235511
• Log P: 1.023885
• Molar Refractivity: 59.0871 cm^3
• Polarizability: 21.627155 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false