2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid

C14H19BrN2O2 — CID 114278326

IUPAC2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid
SMILESCC(Nc1cc(C(=O)O)c(N)cc1Br)C1CCCC1
InChIInChI=1S/C14H19BrN2O2/c1-8(9-4-2-3-5-9)17-13-6-10(14(18)19)12(16)7-11(13)15/h6-9,17H,2-5,16H2,1H3,(H,18,19)
InChIKeyPGXBBCQAIROOGZ-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.72
Rot. Bonds4

About 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid

2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid (PubChem CID 114278326) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid
PubChem CID114278326
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid
SMILESCC(Nc1cc(C(=O)O)c(N)cc1Br)C1CCCC1
InChIInChI=1S/C14H19BrN2O2/c1-8(9-4-2-3-5-9)17-13-6-10(14(18)19)12(16)7-11(13)15/h6-9,17H,2-5,16H2,1H3,(H,18,19)
InChIKeyPGXBBCQAIROOGZ-UHFFFAOYSA-N
XLogP3.72
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-(1-cyclohexylethylamino)benzoic acid
CID 62407430
5-bromo-6-(1-cyclohexylethylamino)-1,3-dihydrobenzimidazol-2-one
CID 43790096
1-[2-amino-4-(1-cyclopentylethylamino)phenyl]ethanone
CID 104528885
1-[2-amino-5-(1-cyclopentylethylamino)phenyl]ethanone
CID 104612853
2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid
CID 62405653
4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
CID 79837521
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657
2,5-dibromo-N-(1-cyclohexylethyl)aniline
CID 43789277
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
CID 114278245
2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid
CID 114278360
2-bromo-N-(1-cyclohexylethyl)-5-methylaniline
CID 82762032
2-(1-cyclopropylethylamino)-4-methylbenzoic acid
CID 62711831

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid?
The IUPAC name of 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid (CID 114278326) is 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid?
The canonical SMILES for 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid is CC(Nc1cc(C(=O)O)c(N)cc1Br)C1CCCC1.
What is the InChIKey of 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid?
The InChIKey is PGXBBCQAIROOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-8(9-4-2-3-5-9)17-13-6-10(14(18)19)12(16)7-11(13)15/h6-9,17H,2-5,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid?
2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid has a molecular weight of 327.22 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid is sourced from PubChem (CID 114278326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).