1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 61474
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1(CCN(CCC1)CCN)C(=O)C
• Canonical SMILES: NCCN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C9H19N3O/c1-9(13)12-5-2-4-11(6-3-10)7-8-12/h2-8,10H2,1H3
• InChIKey: RYUJXKQEZJLFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 2-(4-Acetyl-1,4-diazepan-1-yl)ethanamine

Database IDs

• MDL Number: MFCD09258788
• PubChem SID: 162027215
• PubChem CID: 43251684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.109949
• LogD (pH = 7.4): -3.4542122
• Log P: -1.4728407
• Molar Refractivity: 53.1246 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false