4-(aminomethyl)-1-methylpiperidin-4-ol

• ChemBase ID: 18648
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: N1(CCC(CC1)(O)CN)C
• Canonical SMILES: NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C7H16N2O/c1-9-4-2-7(10,6-8)3-5-9/h10H,2-6,8H2,1H3
• InChIKey: JUHFGHWNBYGKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-(aminomethyl)-1-methylpiperidin-4-ol
• Synonyms: 4-Aminomethyl-1-methyl-piperidin-4-ol; 4-(aminomethyl)-1-methylpiperidin-4-ol

Database IDs

• CAS Number: 26228-68-2
• MDL Number: MFCD08144105
• PubChem SID: 160981955
• PubChem CID: 6484262

CALCULATED PROPERTIES

• Acid pKa: 14.346878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.5203137
• LogD (pH = 7.4): -5.064677
• Log P: -1.3649861
• Molar Refractivity: 41.5518 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.247

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%