2-(3-methylpenta-1,4-dien-2-ylamino)propanamide

C9H16N2O — CID 129018521

IUPAC2-(3-methylpenta-1,4-dien-2-ylamino)propanamide
SMILESC=CC(C)C(=C)NC(C)C(N)=O
InChIInChI=1S/C9H16N2O/c1-5-6(2)7(3)11-8(4)9(10)12/h5-6,8,11H,1,3H2,2,4H3,(H2,10,12)
InChIKeyDSLJWZSAIOAFGU-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.79
Rot. Bonds5

About 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide

2-(3-methylpenta-1,4-dien-2-ylamino)propanamide (PubChem CID 129018521) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide.

Molecular Properties

Compound Name2-(3-methylpenta-1,4-dien-2-ylamino)propanamide
PubChem CID129018521
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-(3-methylpenta-1,4-dien-2-ylamino)propanamide
SMILESC=CC(C)C(=C)NC(C)C(N)=O
InChIInChI=1S/C9H16N2O/c1-5-6(2)7(3)11-8(4)9(10)12/h5-6,8,11H,1,3H2,2,4H3,(H2,10,12)
InChIKeyDSLJWZSAIOAFGU-UHFFFAOYSA-N
XLogP0.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide?
The IUPAC name of 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide (CID 129018521) is 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide.
What is the SMILES notation for 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide?
The canonical SMILES for 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide is C=CC(C)C(=C)NC(C)C(N)=O.
What is the InChIKey of 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide?
The InChIKey is DSLJWZSAIOAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-6(2)7(3)11-8(4)9(10)12/h5-6,8,11H,1,3H2,2,4H3,(H2,10,12).
What are the key properties of 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide?
2-(3-methylpenta-1,4-dien-2-ylamino)propanamide has a molecular weight of 168.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpenta-1,4-dien-2-ylamino)propanamide is sourced from PubChem (CID 129018521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).