3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide

C16H18BrN3O — CID 107633752

IUPAC3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2cccc(Br)c2C)c(N)c1
InChIInChI=1S/C16H18BrN3O/c1-3-19-16(21)11-7-8-15(13(18)9-11)20-14-6-4-5-12(17)10(14)2/h4-9,20H,3,18H2,1-2H3,(H,19,21)
InChIKeyYJORGPVRXGXYIY-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.83
Rot. Bonds4

About 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide

3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide (PubChem CID 107633752) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide.

Molecular Properties

Compound Name3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide
PubChem CID107633752
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2cccc(Br)c2C)c(N)c1
InChIInChI=1S/C16H18BrN3O/c1-3-19-16(21)11-7-8-15(13(18)9-11)20-14-6-4-5-12(17)10(14)2/h4-9,20H,3,18H2,1-2H3,(H,19,21)
InChIKeyYJORGPVRXGXYIY-UHFFFAOYSA-N
XLogP3.83
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.83
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-(2,6-dibromoanilino)-N-ethylbenzamide
CID 107596572
3-amino-4-anilino-N-ethylbenzamide
CID 82999542
4-amino-3-(3-chloro-2-methylanilino)-N-ethylbenzamide
CID 63360778
3-amino-N-ethyl-4-(4-fluoro-2-methylanilino)benzamide
CID 82993340
4-amino-3-anilino-N-ethylbenzamide
CID 55188757
4-amino-N-(3-bromo-2-methylphenyl)-3-chlorobenzamide
CID 107623927
3-amino-4-(3-fluoro-2-methylanilino)-N,N-dimethylbenzamide
CID 82990211
4-amino-3-(2-bromo-5-fluoroanilino)-N-ethylbenzamide
CID 107634456
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
3-amino-4-(3-fluoro-2-methylanilino)benzamide
CID 55031084
3-amino-N-ethyl-4-(pentylamino)benzamide
CID 82999753
3-amino-4-(2,5-dimethylanilino)-N-propylbenzamide
CID 100624447

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide?
The IUPAC name of 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide (CID 107633752) is 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide.
What is the SMILES notation for 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide?
The canonical SMILES for 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide is CCNC(=O)c1ccc(Nc2cccc(Br)c2C)c(N)c1.
What is the InChIKey of 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide?
The InChIKey is YJORGPVRXGXYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-3-19-16(21)11-7-8-15(13(18)9-11)20-14-6-4-5-12(17)10(14)2/h4-9,20H,3,18H2,1-2H3,(H,19,21).
What are the key properties of 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide?
3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide has a molecular weight of 348.24 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-bromo-2-methylanilino)-N-ethylbenzamide is sourced from PubChem (CID 107633752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).