4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide

C17H18BrN3O4 — CID 133381074

IUPAC4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide
SMILESCCN(Cc1cc(Br)ccc1O)c1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18BrN3O4/c1-3-20(10-12-8-13(18)5-7-16(12)22)14-6-4-11(17(23)19-2)9-15(14)21(24)25/h4-9,22H,3,10H2,1-2H3,(H,19,23)
InChIKeyOEDYRRXHBUWICG-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.45
Rot. Bonds6

About 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide

4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide (PubChem CID 133381074) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide
PubChem CID133381074
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide
SMILESCCN(Cc1cc(Br)ccc1O)c1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18BrN3O4/c1-3-20(10-12-8-13(18)5-7-16(12)22)14-6-4-11(17(23)19-2)9-15(14)21(24)25/h4-9,22H,3,10H2,1-2H3,(H,19,23)
InChIKeyOEDYRRXHBUWICG-UHFFFAOYSA-N
XLogP3.45
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
4-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-3-nitrobenzamide
CID 82992888
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
CID 134051274
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide (CID 133381074) is 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide is CCN(Cc1cc(Br)ccc1O)c1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide?
The InChIKey is OEDYRRXHBUWICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c1-3-20(10-12-8-13(18)5-7-16(12)22)14-6-4-11(17(23)19-2)9-15(14)21(24)25/h4-9,22H,3,10H2,1-2H3,(H,19,23).
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide?
4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide has a molecular weight of 408.25 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133381074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).