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

• ChemBase ID: 47869
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1(c2cc(c(cc2)N)C)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccc(c(c1)C)N
• InChI: InChI=1S/C11H16N2O/c1-8-6-9(2-3-11(8)12)13-5-4-10(14)7-13/h2-3,6,10,14H,4-5,7,12H2,1H3
• InChIKey: KAQHBFSHYDWZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143525-67-1
• MDL Number: MFCD11848952
• PubChem SID: 162052632
• PubChem CID: 21087625

CALCULATED PROPERTIES

• Acid pKa: 14.832624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5801169
• LogD (pH = 7.4): 1.0141859
• Log P: 1.023885
• Molar Refractivity: 59.0871 cm^3
• Polarizability: 21.626404 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