4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide

C15H21ClN2O — CID 70617095

IUPAC4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(CCCl)Nc1c(C)cccc1C
InChIInChI=1S/C15H21ClN2O/c1-4-10-17-15(19)13(8-9-16)18-14-11(2)6-5-7-12(14)3/h4-7,13,18H,1,8-10H2,2-3H3,(H,17,19)
InChIKeyMLULOSVHYIHQDP-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.02
Rot. Bonds7

About 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide

4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide (PubChem CID 70617095) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide
PubChem CID70617095
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(CCCl)Nc1c(C)cccc1C
InChIInChI=1S/C15H21ClN2O/c1-4-10-17-15(19)13(8-9-16)18-14-11(2)6-5-7-12(14)3/h4-7,13,18H,1,8-10H2,2-3H3,(H,17,19)
InChIKeyMLULOSVHYIHQDP-UHFFFAOYSA-N
XLogP3.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide?
The IUPAC name of 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide (CID 70617095) is 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide.
What is the SMILES notation for 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide?
The canonical SMILES for 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide is C=CCNC(=O)C(CCCl)Nc1c(C)cccc1C.
What is the InChIKey of 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide?
The InChIKey is MLULOSVHYIHQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-4-10-17-15(19)13(8-9-16)18-14-11(2)6-5-7-12(14)3/h4-7,13,18H,1,8-10H2,2-3H3,(H,17,19).
What are the key properties of 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide?
4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide has a molecular weight of 280.80 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-dimethylanilino)-N-prop-2-enylbutanamide is sourced from PubChem (CID 70617095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).