3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide

C14H18ClNO — CID 2905028

IUPAC3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H18ClNO/c1-11(2)9-10-16-14(17)8-7-12-5-3-4-6-13(12)15/h3-8,11H,9-10H2,1-2H3,(H,16,17)
InChIKeyNAJIXQNEJKWHPC-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.52
Rot. Bonds5

About 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide

3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide (PubChem CID 2905028) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
PubChem CID2905028
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H18ClNO/c1-11(2)9-10-16-14(17)8-7-12-5-3-4-6-13(12)15/h3-8,11H,9-10H2,1-2H3,(H,16,17)
InChIKeyNAJIXQNEJKWHPC-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
(E)-3-(2-chlorophenyl)-N-[(2R)-6-methylheptan-2-yl]prop-2-enamide
CID 2289651
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299921
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide (CID 2905028) is 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide is CC(C)CCNC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide?
The InChIKey is NAJIXQNEJKWHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11(2)9-10-16-14(17)8-7-12-5-3-4-6-13(12)15/h3-8,11H,9-10H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide has a molecular weight of 251.76 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 2905028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).