4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid

C12H15BrN2O3 — CID 61160936

IUPAC4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
SMILESCNCCCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-14-6-2-3-11(16)15-10-7-8(13)4-5-9(10)12(17)18/h4-5,7,14H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyRMOWXYKQGYKFAE-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.09
Rot. Bonds6

About 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid

4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid (PubChem CID 61160936) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
PubChem CID61160936
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
SMILESCNCCCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-14-6-2-3-11(16)15-10-7-8(13)4-5-9(10)12(17)18/h4-5,7,14H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyRMOWXYKQGYKFAE-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.09
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

N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119764217
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
CID 82707852
2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
CID 82012029
3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 63112292
4-bromo-2-(methylamino)benzoic acid
CID 13384102
N-(5-bromo-2-chlorophenyl)-3-(methylamino)propanamide
CID 62908403
2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 113342153
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 60916642
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid (CID 61160936) is 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid is CNCCCC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid?
The InChIKey is RMOWXYKQGYKFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-14-6-2-3-11(16)15-10-7-8(13)4-5-9(10)12(17)18/h4-5,7,14H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid?
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid is sourced from PubChem (CID 61160936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).