3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide

C14H21BrN2O2 — CID 66179269

IUPAC3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
SMILESCC(C)CC(C)(O)CNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H21BrN2O2/c1-9(2)7-14(3,19)8-17-13(18)10-4-5-11(15)12(16)6-10/h4-6,9,19H,7-8,16H2,1-3H3,(H,17,18)
InChIKeyZQFVGEGNXSBXSQ-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.56
Rot. Bonds5

About 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide

3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide (PubChem CID 66179269) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
PubChem CID66179269
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
SMILESCC(C)CC(C)(O)CNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H21BrN2O2/c1-9(2)7-14(3,19)8-17-13(18)10-4-5-11(15)12(16)6-10/h4-6,9,19H,7-8,16H2,1-3H3,(H,17,18)
InChIKeyZQFVGEGNXSBXSQ-UHFFFAOYSA-N
XLogP2.56
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-(2-hydroxy-2-methylpentyl)benzamide
CID 106289346
4-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-methoxybenzamide
CID 104783057
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
3-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66179359
3-amino-N-ethyl-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzamide
CID 82990428
3-amino-4-bromo-N-(2-methyl-2-phenylpropyl)benzamide
CID 61139412
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213
3-amino-4-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211110
5-amino-2-bromo-4-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66181038
4-chloro-3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 107989597
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide
CID 83000517
5-bromo-N-(2-hydroxy-2,4-dimethylpentyl)pyridine-3-carboxamide
CID 66180153

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide (CID 66179269) is 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide is CC(C)CC(C)(O)CNC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
The InChIKey is ZQFVGEGNXSBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(2)7-14(3,19)8-17-13(18)10-4-5-11(15)12(16)6-10/h4-6,9,19H,7-8,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide has a molecular weight of 329.24 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide is sourced from PubChem (CID 66179269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).