N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide

C13H18ClNO2 — CID 115187219

IUPACN-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
SMILESCC(C)C(CO)C(=O)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(8-16)13(17)15(3)11-6-4-10(14)5-7-11/h4-7,9,12,16H,8H2,1-3H3
InChIKeyITXWMSUIIBWEDY-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.57
Rot. Bonds4

About N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide

N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide (PubChem CID 115187219) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
PubChem CID115187219
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC NameN-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
SMILESCC(C)C(CO)C(=O)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(8-16)13(17)15(3)11-6-4-10(14)5-7-11/h4-7,9,12,16H,8H2,1-3H3
InChIKeyITXWMSUIIBWEDY-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-ethylphenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
CID 115187214
2-(hydroxymethyl)-N,3-dimethyl-N-pyridin-3-ylbutanamide
CID 115187257
N-(4-chlorophenyl)-N,2-dimethyl-5-oxohexanamide
CID 70913590
N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
CID 115187249
2-chloro-N-(4-chlorophenyl)-N-methylacetamide
CID 12603569
3-hydroxy-N-(4-hydroxyphenyl)-N,2-dimethylpropanamide
CID 134339239
N-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
CID 115187232
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
2-(hydroxymethyl)-N,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 115187356
[(4-chlorophenyl)-methylcarbamoyl]-methylcarbamic acid
CID 70531059
2-chloro-N-(4-hydroxyphenyl)-N-methylpropanamide
CID 11063778
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
The IUPAC name of N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide (CID 115187219) is N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide is CC(C)C(CO)C(=O)N(C)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
The InChIKey is ITXWMSUIIBWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)12(8-16)13(17)15(3)11-6-4-10(14)5-7-11/h4-7,9,12,16H,8H2,1-3H3.
What are the key properties of N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide has a molecular weight of 255.75 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 115187219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).