4-(aminomethyl)-1-(propan-2-yl)piperidin-4-ol

• ChemBase ID: 238647
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CCC(CC1)(O)CN)C(C)C
• Canonical SMILES: NCC1(O)CCN(CC1)C(C)C
• InChI: InChI=1S/C9H20N2O/c1-8(2)11-5-3-9(12,7-10)4-6-11/h8,12H,3-7,10H2,1-2H3
• InChIKey: DAMMODNJHFWQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-(propan-2-yl)piperidin-4-ol
• IUPAC Traditional name: 4-(aminomethyl)-1-isopropylpiperidin-4-ol
• Synonyms: 4-(aminomethyl)-1-(propan-2-yl)piperidin-4-ol

Database IDs

• MDL Number: MFCD12169415
• PubChem SID: 164294557
• PubChem CID: 21643904

CALCULATED PROPERTIES

• Acid pKa: 14.346824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.7755923
• LogD (pH = 7.4): -4.3949504
• Log P: -0.59160304
• Molar Refractivity: 50.7192 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.409

Product Information

• Purity: 95%