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

• ChemBase ID: 271348
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CC(O)C)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)CC(O)C
• InChI: InChI=1S/C9H20N2O/c1-8(12)7-11-4-2-9(6-10)3-5-11/h8-9,12H,2-7,10H2,1H3
• InChIKey: ABWZGADXFHTWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16110350
• PubChem SID: 164327258
• PubChem CID: 54592603

CALCULATED PROPERTIES

• Acid pKa: 15.2876835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.841096
• LogD (pH = 7.4): -5.2122993
• Log P: -0.41157898
• Molar Refractivity: 50.899 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.253

Product Information

• Purity: 95%