2-(4-methyl-1,4-diazepan-1-yl)ethan-1-amine

• ChemBase ID: 262557
• Molecular Formular: C8H19N3
• Molecular Mass: 157.25656
• Monoisotopic Mass: 157.15789762
• SMILES: N1(CCN(CCC1)CCN)C
• Canonical SMILES: NCCN1CCCN(CC1)C
• InChI: InChI=1S/C8H19N3/c1-10-4-2-5-11(6-3-9)8-7-10/h2-9H2,1H3
• InChIKey: DDYKTHJBSBIWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepan-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-yl)ethanamine
• Synonyms: 2-(4-methyl-1,4-diazepan-1-yl)ethan-1-amine; 2-(4-Methyl-1,4-diazepan-1-yl)ethylamine; 1-(2-Aminoethyl)-4-methylhomopiperazine; 1-(2-氨乙基)-4-甲基高哌嗪

Database IDs

• CAS Number: 39270-45-6
• MDL Number: MFCD08061018
• PubChem SID: 164318467
• PubChem CID: 13092852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.899819
• LogD (pH = 7.4): -4.394746
• Log P: -0.69973505
• Molar Refractivity: 48.8534 cm^3
• Polarizability: 19.332188 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.662

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 98%