9-(aminomethyl)-1-methyl-3,6-diazatricyclo[4.3.1.1^{3,8}]undecan-9-ol

• ChemBase ID: 62042
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: C12(C(C3CN(C2)CCN(C1)C3)(O)CN)C
• Canonical SMILES: NCC1(O)C2CN3CC1(C)CN(C2)CC3
• InChI: InChI=1S/C11H21N3O/c1-10-7-13-2-3-14(8-10)5-9(4-13)11(10,15)6-12/h9,15H,2-8,12H2,1H3
• InChIKey: BZTXIQKCGCYABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(aminomethyl)-1-methyl-3,6-diazatricyclo[4.3.1.1^{3,8}]undecan-9-ol
• IUPAC Traditional name: 9-(aminomethyl)-1-methyl-3,6-diazatricyclo[4.3.1.1^{3,8}]undecan-9-ol
• Synonyms: 9-Aminomethyl-1-methyl-3,6-diaza-tricyclo[4.3.1.1*3,8*]undecan-9-ol

Database IDs

• MDL Number: MFCD01327300
• PubChem SID: 162027781
• PubChem CID: 18523917

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.672252
• LogD (pH = 7.4): -5.241159
• Log P: -1.3145593
• Molar Refractivity: 59.5666 cm^3
• Polarizability: 24.002161 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.685416

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false