4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid

C13H17BrN2O3 — CID 114003998

IUPAC4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCC(C)CCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-8(2)5-6-15-13(19)16-11-7-9(12(17)18)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXCEMPMQUNFAHOH-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.31
Rot. Bonds5

About 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid

4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid (PubChem CID 114003998) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
PubChem CID114003998
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCC(C)CCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-8(2)5-6-15-13(19)16-11-7-9(12(17)18)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXCEMPMQUNFAHOH-UHFFFAOYSA-N
XLogP3.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
1-(5-acetyl-2-methylphenyl)-3-(3-methylbutyl)urea
CID 110618442
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid (CID 114003998) is 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid is CC(C)CCNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid?
The InChIKey is XCEMPMQUNFAHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)5-6-15-13(19)16-11-7-9(12(17)18)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid?
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114003998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).