N-(3-aminopropyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 258594
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: C(=O)(N(C(C)C)CCCN)C
• Canonical SMILES: NCCCN(C(=O)C)C(C)C
• InChI: InChI=1S/C8H18N2O/c1-7(2)10(8(3)11)6-4-5-9/h7H,4-6,9H2,1-3H3
• InChIKey: QJCNMBQEDHBGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-(3-aminopropyl)-N-isopropylacetamide
• Synonyms: N-(3-aminopropyl)-N-(propan-2-yl)acetamide

Database IDs

• MDL Number: MFCD11165509
• PubChem SID: 164314504
• PubChem CID: 39870683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5550976
• LogD (pH = 7.4): -2.8307872
• Log P: -0.5465773
• Molar Refractivity: 46.2419 cm^3
• Polarizability: 18.198185 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.153

Product Information

• Purity: 95%