2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide

C14H11BrN4O — CID 82702808

IUPAC2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide
SMILESN#Cc1cc(Br)ccc1NC(=O)c1ccc(N)cc1N
InChIInChI=1S/C14H11BrN4O/c15-9-1-4-13(8(5-9)7-16)19-14(20)11-3-2-10(17)6-12(11)18/h1-6H,17-18H2,(H,19,20)
InChIKeyKJGDOUFMXAGDOL-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.74
Rot. Bonds2

About 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide

2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide (PubChem CID 82702808) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide.

Molecular Properties

Compound Name2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide
PubChem CID82702808
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide
SMILESN#Cc1cc(Br)ccc1NC(=O)c1ccc(N)cc1N
InChIInChI=1S/C14H11BrN4O/c15-9-1-4-13(8(5-9)7-16)19-14(20)11-3-2-10(17)6-12(11)18/h1-6H,17-18H2,(H,19,20)
InChIKeyKJGDOUFMXAGDOL-UHFFFAOYSA-N
XLogP2.74
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-cyanophenyl)-2,5-dibromobenzamide
CID 114367683
N-(4-amino-2-cyanophenyl)-4-bromobenzamide
CID 43549008
4-bromo-N-(4-bromo-2-cyanophenyl)-2-sulfanylbenzamide
CID 107033617
4-amino-N-(5-bromo-2-cyanophenyl)-2-chlorobenzamide
CID 107796924
5-amino-N-(4-bromo-2-cyanophenyl)-2,3-dichlorobenzamide
CID 107185689
N-(4-amino-2-cyanophenyl)-2-bromo-4-chlorobenzamide
CID 107986297
(4-bromo-2-cyanophenyl)urea
CID 82708837
2-amino-5-bromo-N-(4-bromo-2-cyanophenyl)pyridine-3-carboxamide
CID 82703881
N-(4-bromo-2-cyanophenyl)-4-fluoro-2-hydroxybenzamide
CID 107014840
2-amino-N-(5-bromo-2-cyanophenyl)-4-methoxybenzamide
CID 107798157
2-bromo-N-(4-bromo-2-cyanophenyl)-5-sulfanylbenzamide
CID 107033611
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide?
The IUPAC name of 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide (CID 82702808) is 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide.
What is the SMILES notation for 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide?
The canonical SMILES for 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide is N#Cc1cc(Br)ccc1NC(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide?
The InChIKey is KJGDOUFMXAGDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O/c15-9-1-4-13(8(5-9)7-16)19-14(20)11-3-2-10(17)6-12(11)18/h1-6H,17-18H2,(H,19,20).
What are the key properties of 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide?
2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide has a molecular weight of 331.17 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide is sourced from PubChem (CID 82702808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).