4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase ID: 309160
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C1(CN(C)C)(CCNCCC1)O
• Canonical SMILES: CN(CC1(O)CCNCCC1)C
• InChI: InChI=1S/C9H20N2O/c1-11(2)8-9(12)4-3-6-10-7-5-9/h10,12H,3-8H2,1-2H3
• InChIKey: MCETXHXLISGBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-4-azepanol

Database IDs

• MDL Number: MFCD18917050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.010106
• LogD (pH = 7.4): -5.0654235
• Log P: -0.41504297
• Molar Refractivity: 50.971 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 35.5 Å^2