3-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 62784
• Molecular Formular: C11H23N3O
• Molecular Mass: 213.31982
• Monoisotopic Mass: 213.18411237
• SMILES: N1(CC2(CCNC2)O)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC1(O)CCNC1
• InChI: InChI=1S/C11H23N3O/c1-13-5-2-6-14(8-7-13)10-11(15)3-4-12-9-11/h12,15H,2-10H2,1H3
• InChIKey: NRSSNRKWWDIQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-ol
• Synonyms: 3-(4-Methyl-[1,4]diazepan-1-ylmethyl)-pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD18381541
• PubChem SID: 162028523
• PubChem CID: 66509758

CALCULATED PROPERTIES

• Acid pKa: 14.016381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.4283113
• LogD (pH = 7.4): -5.4542146
• Log P: -1.085286
• Molar Refractivity: 62.3765 cm^3
• Polarizability: 24.732004 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false