3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid

C15H21BrN2O2 — CID 82800456

IUPAC3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
SMILESCCCN1CCC(Nc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-7-18-8-5-12(6-9-18)17-14-4-3-11(15(19)20)10-13(14)16/h3-4,10,12,17H,2,5-9H2,1H3,(H,19,20)
InChIKeyASNRSIXRUYMVAF-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.43
Rot. Bonds5

About 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid

3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid (PubChem CID 82800456) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
PubChem CID82800456
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
SMILESCCCN1CCC(Nc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-7-18-8-5-12(6-9-18)17-14-4-3-11(15(19)20)10-13(14)16/h3-4,10,12,17H,2,5-9H2,1H3,(H,19,20)
InChIKeyASNRSIXRUYMVAF-UHFFFAOYSA-N
XLogP3.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[(1-propylpiperidin-4-yl)amino]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

2-[(1-propylpiperidin-4-yl)amino]pyridine-4-carboxylic acid
CID 60708962
4-amino-3-[(1-propylpiperidin-4-yl)amino]benzamide
CID 63356906
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
N-(2,4-dibromo-5-methoxyphenyl)-1-propylpiperidin-4-amine
CID 103411071
N-(2,4-dibromophenyl)-1-ethylpiperidin-4-amine
CID 43683069
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
N-methyl-4-[(1-propylpiperidin-4-yl)amino]benzamide
CID 43683597
N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine
CID 82761578
3-bromo-4-(oxan-3-ylamino)benzoic acid
CID 82801534
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid (CID 82800456) is 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid is CCCN1CCC(Nc2ccc(C(=O)O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is ASNRSIXRUYMVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-7-18-8-5-12(6-9-18)17-14-4-3-11(15(19)20)10-13(14)16/h3-4,10,12,17H,2,5-9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid?
3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 341.25 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 82800456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).