{1-[2-(aminomethyl)phenyl]piperidin-4-yl}methanol

• ChemBase ID: 42679
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(c2c(CN)cccc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccccc1CN
• InChI: InChI=1S/C13H20N2O/c14-9-12-3-1-2-4-13(12)15-7-5-11(10-16)6-8-15/h1-4,11,16H,5-10,14H2
• InChIKey: KXPYQPKQXZWYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(aminomethyl)phenyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[2-(aminomethyl)phenyl]piperidin-4-yl}methanol
• Synonyms: {1-[2-(Aminomethyl)phenyl]-4-piperidinyl}methanol

Database IDs

• CAS Number: 220060-79-7
• MDL Number: MFCD03425826
• PubChem SID: 162047442
• PubChem CID: 2764546

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9456117
• LogD (pH = 7.4): -0.6786756
• Log P: 0.9857184
• Molar Refractivity: 67.5023 cm^3
• Polarizability: 25.77971 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%