3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid

C16H22BrNO2 — CID 106004214

IUPAC3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCC2CCCC2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c17-15-10-13(16(19)20)7-8-14(15)11-18-9-3-6-12-4-1-2-5-12/h7-8,10,12,18H,1-6,9,11H2,(H,19,20)
InChIKeyPTRUHCDJRXSQOX-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.21
Rot. Bonds7

About 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid

3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid (PubChem CID 106004214) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
PubChem CID106004214
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCC2CCCC2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c17-15-10-13(16(19)20)7-8-14(15)11-18-9-3-6-12-4-1-2-5-12/h7-8,10,12,18H,1-6,9,11H2,(H,19,20)
InChIKeyPTRUHCDJRXSQOX-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(3-cyclopentylpropylamino)methyl]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

3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
CID 103237317
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
CID 107297022
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
CID 54032162
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 107227881

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid (CID 106004214) is 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCCC2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid?
The InChIKey is PTRUHCDJRXSQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-15-10-13(16(19)20)7-8-14(15)11-18-9-3-6-12-4-1-2-5-12/h7-8,10,12,18H,1-6,9,11H2,(H,19,20).
What are the key properties of 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid?
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid has a molecular weight of 340.26 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid is sourced from PubChem (CID 106004214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).