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

C14H20BrNO3 — CID 107729126

IUPACN-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
SMILESCC(C)(C)CC(Br)CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)7-10(15)8-16-13(19)9-4-5-11(17)12(18)6-9/h4-6,10,17-18H,7-8H2,1-3H3,(H,16,19)
InChIKeyXAUGWNIKLBDIPF-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.03
Rot. Bonds4

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

N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide (PubChem CID 107729126) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
PubChem CID107729126
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
SMILESCC(C)(C)CC(Br)CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)7-10(15)8-16-13(19)9-4-5-11(17)12(18)6-9/h4-6,10,17-18H,7-8H2,1-3H3,(H,16,19)
InChIKeyXAUGWNIKLBDIPF-UHFFFAOYSA-N
XLogP3.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.03
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-(2-bromo-4,4-dimethylpentyl)-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-(2-amino-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107727577
3,4-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 103955565
N-(2-bromo-4,4-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 114025307
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide
CID 107156509
3-hydroxy-N-(2-hydroxy-4,4-dimethylpentyl)-4-methylbenzamide
CID 103957156
N-(2-bromo-4,4-dimethylpentyl)-3-fluoro-5-methylbenzamide
CID 107156586
3,4-dihydroxy-N-[2-(methylamino)propyl]benzamide
CID 107728277
3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113358595
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
N-(2-bromo-4,4-dimethylpentyl)thiophene-2-carboxamide
CID 107156721
N-(2-bromopropyl)-4-hydroxy-3-methylbenzamide
CID 107673076

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide (CID 107729126) is N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide is CC(C)(C)CC(Br)CNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide?
The InChIKey is XAUGWNIKLBDIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,3)7-10(15)8-16-13(19)9-4-5-11(17)12(18)6-9/h4-6,10,17-18H,7-8H2,1-3H3,(H,16,19).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide?
N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide has a molecular weight of 330.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107729126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).