1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 61476
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: N1(CCCN)CCCN(CC1)C(=O)C
• Canonical SMILES: NCCCN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C10H21N3O/c1-10(14)13-7-3-6-12(8-9-13)5-2-4-11/h2-9,11H2,1H3
• InChIKey: YRLPARYNACLMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 3-(4-Acetyl-1,4-diazepan-1-yl)propan-1-amine

Database IDs

• MDL Number: MFCD09258790
• PubChem SID: 162027217
• PubChem CID: 43251377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.5824003
• LogD (pH = 7.4): -4.4528003
• Log P: -1.4128809
• Molar Refractivity: 57.99 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false