2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide

C14H18ClNO2 — CID 23499856

IUPAC2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,13(16)18)11-7-5-10(6-8-11)12(17)4-3-9-15/h5-8H,3-4,9H2,1-2H3,(H2,16,18)
InChIKeySHPGXEGEQJBWRR-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.65
Rot. Bonds6

About 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide

2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide (PubChem CID 23499856) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide
PubChem CID23499856
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,13(16)18)11-7-5-10(6-8-11)12(17)4-3-9-15/h5-8H,3-4,9H2,1-2H3,(H2,16,18)
InChIKeySHPGXEGEQJBWRR-UHFFFAOYSA-N
XLogP2.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 12051898
2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide
CID 12051895
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
CID 159698256
2-(4-butylphenyl)-2-methylpropanamide
CID 70289793
methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
CID 142686097
7-chloro-1-(4-iodophenyl)heptan-1-one
CID 24723863
6-chloro-1-(4-iodophenyl)hexan-1-one
CID 24723862
2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid
CID 22340582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide (CID 23499856) is 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide is CC(C)(C(N)=O)c1ccc(C(=O)CCCCl)cc1.
What is the InChIKey of 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide?
The InChIKey is SHPGXEGEQJBWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,13(16)18)11-7-5-10(6-8-11)12(17)4-3-9-15/h5-8H,3-4,9H2,1-2H3,(H2,16,18).
What are the key properties of 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide?
2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide has a molecular weight of 267.76 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 23499856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).