(E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide

C13H16ClNO — CID 6115285

IUPAC(E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeySDNIIFPDZBUGBD-VMPITWQZSA-N
MW237.73 g/mol
LogP3.13
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 6115285) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID6115285
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeySDNIIFPDZBUGBD-VMPITWQZSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide 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 (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide (CID 6115285) is (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is SDNIIFPDZBUGBD-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 237.73 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 6115285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).