N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide

C13H18ClNO — CID 884446

IUPACN-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO/c1-5-13(3,4)12(16)15-11-8-6-7-10(14)9(11)2/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyKIPCXBLRHNWCSN-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.02
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide

N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide (PubChem CID 884446) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide
PubChem CID884446
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO/c1-5-13(3,4)12(16)15-11-8-6-7-10(14)9(11)2/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyKIPCXBLRHNWCSN-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Butanamide, N-(4-chloro-2-methylphenyl)-3-oxo-
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6-Chloro-4-methylquinolin-2(1H)-one
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N-(3-chlorophenyl)cyclohexanecarboxamide
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N1-phenyl-3-(2-chlorophenyl)acrylamide
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7-Chloro-4-methylcarbostyril
CID 75680
1-(3-chloro-2-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
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N-(3-chloro-2-methylphenyl)acetamide
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CID 532035

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide (CID 884446) is N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide?
The InChIKey is KIPCXBLRHNWCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-5-13(3,4)12(16)15-11-8-6-7-10(14)9(11)2/h6-8H,5H2,1-4H3,(H,15,16).
What are the key properties of N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide?
N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide has a molecular weight of 239.75 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide is sourced from PubChem (CID 884446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).