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

C12H16BrNO3 — CID 107726081

IUPACN-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide
SMILESCC(C)(CBr)CNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,6-13)7-14-11(17)9-4-3-8(15)5-10(9)16/h3-5,15-16H,6-7H2,1-2H3,(H,14,17)
InChIKeyJDAVBHNJNXCQIO-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.25
Rot. Bonds4

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

N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide (PubChem CID 107726081) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide
PubChem CID107726081
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide
SMILESCC(C)(CBr)CNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,6-13)7-14-11(17)9-4-3-8(15)5-10(9)16/h3-5,15-16H,6-7H2,1-2H3,(H,14,17)
InChIKeyJDAVBHNJNXCQIO-UHFFFAOYSA-N
XLogP2.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromo-2,2-dimethylpropyl)-2,4-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

2,4-dihydroxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65110545
2,4-dihydroxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 103714343
3-[(2,4-dihydroxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172176
2,4-dihydroxy-N-(2-methyl-2-pyridin-4-ylpropyl)benzamide
CID 75484225
N-(4-bromo-2,2-dimethylbutyl)-2-chloro-5-hydroxybenzamide
CID 106143650
N-(5-bromo-2,2-dimethylpentyl)-2-hydroxy-4-methoxybenzamide
CID 106145403
N-(3-amino-2,2-dimethylpropyl)-2-hydroxy-4-methylbenzamide
CID 115365709
4-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-hydroxybenzamide
CID 115364597
N-(3-bromo-2-methylpropyl)-2,4-dihydroxybenzamide
CID 107726046
N-(2,2-dimethylbutyl)-2-hydroxy-4-methylbenzamide
CID 103462004
N-(3-bromo-2,2-dimethylpropyl)-2,5-dichlorobenzamide
CID 115364763
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide (CID 107726081) is N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide is CC(C)(CBr)CNC(=O)c1ccc(O)cc1O.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide?
The InChIKey is JDAVBHNJNXCQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,6-13)7-14-11(17)9-4-3-8(15)5-10(9)16/h3-5,15-16H,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide?
N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide has a molecular weight of 302.17 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide is sourced from PubChem (CID 107726081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).