3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid

C12H14Br2N2O3 — CID 63112292

IUPAC3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
SMILESCNCCCC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-15-4-2-3-10(17)16-11-8(12(18)19)5-7(13)6-9(11)14/h5-6,15H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyBLWQWFNQBOJVOF-UHFFFAOYSA-N
MW394.06 g/mol
LogP2.85
Rot. Bonds6

About 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid

3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid (PubChem CID 63112292) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
PubChem CID63112292
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Name3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
SMILESCNCCCC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-15-4-2-3-10(17)16-11-8(12(18)19)5-7(13)6-9(11)14/h5-6,15H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyBLWQWFNQBOJVOF-UHFFFAOYSA-N
XLogP2.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 52.85
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

3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
N-(4-bromo-2,6-difluorophenyl)-4-(methylamino)butanamide
CID 65469929
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
2-[[2-(1-aminocyclopentyl)acetyl]amino]-3,5-dibromobenzoic acid
CID 64676657
N-methyl-4-(2,4,6-tribromoanilino)butanamide
CID 63891830
3-bromo-2-(butanoylamino)-5-methylbenzoic acid
CID 47069657
3-(propan-2-ylamino)-N-(2,4,6-tribromophenyl)propanamide
CID 60854870
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid
CID 81172576
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid (CID 63112292) is 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid is CNCCCC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid?
The InChIKey is BLWQWFNQBOJVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c1-15-4-2-3-10(17)16-11-8(12(18)19)5-7(13)6-9(11)14/h5-6,15H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid?
3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid has a molecular weight of 394.06 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid is sourced from PubChem (CID 63112292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).