4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide

C12H18BrN3O — CID 114905463

IUPAC4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
SMILESCC(C)NCCNc1cc(Br)ccc1C(N)=O
InChIInChI=1S/C12H18BrN3O/c1-8(2)15-5-6-16-11-7-9(13)3-4-10(11)12(14)17/h3-4,7-8,15-16H,5-6H2,1-2H3,(H2,14,17)
InChIKeyFDOPTEBIDOXIMA-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.96
Rot. Bonds6

About 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide

4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide (PubChem CID 114905463) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide.

Molecular Properties

Compound Name4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
PubChem CID114905463
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
SMILESCC(C)NCCNc1cc(Br)ccc1C(N)=O
InChIInChI=1S/C12H18BrN3O/c1-8(2)15-5-6-16-11-7-9(13)3-4-10(11)12(14)17/h3-4,7-8,15-16H,5-6H2,1-2H3,(H2,14,17)
InChIKeyFDOPTEBIDOXIMA-UHFFFAOYSA-N
XLogP1.96
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
CID 114905562
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
2-(3-aminopropylamino)-5-bromobenzamide
CID 114893923
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
CID 114901204
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114901152

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide?
The IUPAC name of 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide (CID 114905463) is 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide.
What is the SMILES notation for 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide?
The canonical SMILES for 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide is CC(C)NCCNc1cc(Br)ccc1C(N)=O.
What is the InChIKey of 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide?
The InChIKey is FDOPTEBIDOXIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8(2)15-5-6-16-11-7-9(13)3-4-10(11)12(14)17/h3-4,7-8,15-16H,5-6H2,1-2H3,(H2,14,17).
What are the key properties of 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide?
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide has a molecular weight of 300.20 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide is sourced from PubChem (CID 114905463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).