[2-(1,4-diazepan-1-yl)ethyl]dimethylamine

• ChemBase ID: 269919
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(C)C)CCCNCC1
• Canonical SMILES: CN(CCN1CCNCCC1)C
• InChI: InChI=1S/C9H21N3/c1-11(2)8-9-12-6-3-4-10-5-7-12/h10H,3-9H2,1-2H3
• InChIKey: QBZGOGFWYSRNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1,4-diazepan-1-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-(1,4-diazepan-1-yl)ethyl]dimethylamine
• Synonyms: [2-(1,4-diazepan-1-yl)ethyl]dimethylamine

Database IDs

• MDL Number: MFCD09045977
• PubChem SID: 164325829
• PubChem CID: 16773621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.682208
• LogD (pH = 7.4): -4.4734993
• Log P: -0.26715463
• Molar Refractivity: 53.628 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.296

Product Information

• Purity: 95%