N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide

C14H20BrN3O3 — CID 115309751

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide
SMILESCC(C)CC(C)(CN)NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H20BrN3O3/c1-9(2)7-14(3,8-16)17-13(19)11-6-10(18(20)21)4-5-12(11)15/h4-6,9H,7-8,16H2,1-3H3,(H,17,19)
InChIKeyPAIBKZWNZACJTL-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.85
Rot. Bonds6

About N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide

N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide (PubChem CID 115309751) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide
PubChem CID115309751
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide
SMILESCC(C)CC(C)(CN)NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H20BrN3O3/c1-9(2)7-14(3,8-16)17-13(19)11-6-10(18(20)21)4-5-12(11)15/h4-6,9H,7-8,16H2,1-3H3,(H,17,19)
InChIKeyPAIBKZWNZACJTL-UHFFFAOYSA-N
XLogP2.85
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119599446
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitrobenzamide
CID 115310146
N-(1-amino-2,4-dimethylpentan-2-yl)-2,4-dibromobenzamide
CID 107940162
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119599327
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64671855
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485800
2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
CID 119598454
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-4-fluorobenzamide
CID 81486385
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-4-chlorobenzamide;hydrochloride
CID 119599263
N-(1-amino-2,4-dimethylpentan-2-yl)-3-bromo-2-methylbenzamide
CID 81485460
N-(1-amino-2,4-dimethylpentan-2-yl)-5-bromo-2-hydroxybenzamide
CID 104872338
N-(1-amino-2,4-dimethylpentan-2-yl)-4-bromo-2-methylbenzamide;hydrochloride
CID 119598613

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide (CID 115309751) is N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide is CC(C)CC(C)(CN)NC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide?
The InChIKey is PAIBKZWNZACJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-9(2)7-14(3,8-16)17-13(19)11-6-10(18(20)21)4-5-12(11)15/h4-6,9H,7-8,16H2,1-3H3,(H,17,19).
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide?
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide has a molecular weight of 358.24 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide is sourced from PubChem (CID 115309751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).