2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide

C12H16BrN3O — CID 107280649

IUPAC2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCNC2CC2)cc1Br
InChIInChI=1S/C12H16BrN3O/c13-11-7-9(3-4-10(11)12(14)17)16-6-5-15-8-1-2-8/h3-4,7-8,15-16H,1-2,5-6H2,(H2,14,17)
InChIKeyXGMWITPPVGYNQV-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.71
Rot. Bonds6

About 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide

2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide (PubChem CID 107280649) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide.

Molecular Properties

Compound Name2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide
PubChem CID107280649
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCNC2CC2)cc1Br
InChIInChI=1S/C12H16BrN3O/c13-11-7-9(3-4-10(11)12(14)17)16-6-5-15-8-1-2-8/h3-4,7-8,15-16H,1-2,5-6H2,(H2,14,17)
InChIKeyXGMWITPPVGYNQV-UHFFFAOYSA-N
XLogP1.71
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.71
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

3-(3-bromo-4-carbamoylanilino)propanoic acid
CID 107275324
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
4-[(4-aminophenyl)methylamino]-2-bromobenzamide
CID 107280913
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741
2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid
CID 107275436
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377
4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide
CID 55101083
4-(3-bromo-4-carbamoylanilino)benzoic acid
CID 107275335
2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
CID 114884984
4-[(5-amino-2-hydroxyphenyl)methylamino]-2-bromobenzamide
CID 107281125
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
CID 107282162

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide?
The IUPAC name of 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide (CID 107280649) is 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide.
What is the SMILES notation for 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide?
The canonical SMILES for 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide is NC(=O)c1ccc(NCCNC2CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide?
The InChIKey is XGMWITPPVGYNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-11-7-9(3-4-10(11)12(14)17)16-6-5-15-8-1-2-8/h3-4,7-8,15-16H,1-2,5-6H2,(H2,14,17).
What are the key properties of 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide?
2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide has a molecular weight of 298.18 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide is sourced from PubChem (CID 107280649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).