3-[(4-aminopiperidin-1-yl)methyl]phenol

• ChemBase ID: 28445
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2cc(O)ccc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C12H18N2O/c13-11-4-6-14(7-5-11)9-10-2-1-3-12(15)8-10/h1-3,8,11,15H,4-7,9,13H2
• InChIKey: WAURZPJBMDKXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminopiperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 3-[(4-aminopiperidin-1-yl)methyl]phenol
• Synonyms: 3-[(4-Aminopiperidin-1-yl)methyl]phenol; 3-[(4-amino-1-piperidinyl)methyl]phenol

Database IDs

• CAS Number: 946679-47-6
• MDL Number: MFCD09971244
• PubChem SID: 160991752
• PubChem CID: 17221632

CALCULATED PROPERTIES

• Acid pKa: 9.374194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.05511
• LogD (pH = 7.4): -1.9874626
• Log P: -0.09382336
• Molar Refractivity: 61.9634 cm^3
• Polarizability: 24.314796 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false