N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide

C12H16ClNO3 — CID 107729054

IUPACN-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
SMILESCC(C)(CCl)CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16ClNO3/c1-12(2,6-13)7-14-11(17)8-3-4-9(15)10(16)5-8/h3-5,15-16H,6-7H2,1-2H3,(H,14,17)
InChIKeyGFVFFHRWJSIFOE-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.09
Rot. Bonds4

About N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide

N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide (PubChem CID 107729054) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
PubChem CID107729054
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
SMILESCC(C)(CCl)CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16ClNO3/c1-12(2,6-13)7-14-11(17)8-3-4-9(15)10(16)5-8/h3-5,15-16H,6-7H2,1-2H3,(H,14,17)
InChIKeyGFVFFHRWJSIFOE-UHFFFAOYSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
N-(3-chloro-2,2-dimethylpropyl)-3-hydroxybenzamide
CID 115364515
3,4-dihydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103957337
N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide
CID 115364498
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
CID 107673135
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
4-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-hydroxybenzamide
CID 115364597
N-(3-chloro-2,2-dimethylpropyl)thiophene-3-carboxamide
CID 115364717
N-but-2-ynyl-3,4-dihydroxybenzamide
CID 103957730
3,4-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 103955565
N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide
CID 103955611

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide (CID 107729054) is N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide is CC(C)(CCl)CNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide?
The InChIKey is GFVFFHRWJSIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,6-13)7-14-11(17)8-3-4-9(15)10(16)5-8/h3-5,15-16H,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide?
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide has a molecular weight of 257.72 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107729054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).