3-(3-cyanopropylamino)butanamide

C8H15N3O — CID 104537137

IUPAC3-(3-cyanopropylamino)butanamide
SMILESCC(CC(N)=O)NCCCC#N
InChIInChI=1S/C8H15N3O/c1-7(6-8(10)12)11-5-3-2-4-9/h7,11H,2-3,5-6H2,1H3,(H2,10,12)
InChIKeyXXXLEGAFIWJPEQ-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.14
Rot. Bonds6

About 3-(3-cyanopropylamino)butanamide

3-(3-cyanopropylamino)butanamide (PubChem CID 104537137) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-(3-cyanopropylamino)butanamide.

Molecular Properties

Compound Name3-(3-cyanopropylamino)butanamide
PubChem CID104537137
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name3-(3-cyanopropylamino)butanamide
SMILESCC(CC(N)=O)NCCCC#N
InChIInChI=1S/C8H15N3O/c1-7(6-8(10)12)11-5-3-2-4-9/h7,11H,2-3,5-6H2,1H3,(H2,10,12)
InChIKeyXXXLEGAFIWJPEQ-UHFFFAOYSA-N
XLogP0.14
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-cyanobutylamino)-2-methylpentanoate
CID 104646277
3-(propylamino)butanamide
CID 54855476
3-(ethylamino)butanamide
CID 18792210
3-[(5-amino-5-oxopentyl)amino]butanoic acid
CID 106237220
3-(3,3,3-trifluoropropylamino)butanamide
CID 115677417
3-(2-sulfamoylethylamino)butanamide
CID 114385219
3-cyanopropylurea
CID 62667023
3-(2-methylpropylamino)butanamide
CID 90751378
2-amino-N-(3-cyanopropyl)propanamide
CID 62666254
3-(3-cyanopropylamino)propanamide
CID 43553561
3-(2-propoxyethylamino)butanamide
CID 106452583
3-(2-ethylsulfanylethylamino)butanamide
CID 104668703

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanopropylamino)butanamide?
The IUPAC name of 3-(3-cyanopropylamino)butanamide (CID 104537137) is 3-(3-cyanopropylamino)butanamide.
What is the SMILES notation for 3-(3-cyanopropylamino)butanamide?
The canonical SMILES for 3-(3-cyanopropylamino)butanamide is CC(CC(N)=O)NCCCC#N.
What is the InChIKey of 3-(3-cyanopropylamino)butanamide?
The InChIKey is XXXLEGAFIWJPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-7(6-8(10)12)11-5-3-2-4-9/h7,11H,2-3,5-6H2,1H3,(H2,10,12).
What are the key properties of 3-(3-cyanopropylamino)butanamide?
3-(3-cyanopropylamino)butanamide has a molecular weight of 169.23 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopropylamino)butanamide is sourced from PubChem (CID 104537137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).