4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid

C14H16N2O2 — CID 116908445

IUPAC4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
SMILESCN(C)C(c1ccc(C(=O)O)cc1)c1cc[nH]c1
InChIInChI=1S/C14H16N2O2/c1-16(2)13(12-7-8-15-9-12)10-3-5-11(6-4-10)14(17)18/h3-9,13,15H,1-2H3,(H,17,18)
InChIKeyLDQDPYANDOODPW-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.36
Rot. Bonds4

About 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid

4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid (PubChem CID 116908445) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
PubChem CID116908445
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
SMILESCN(C)C(c1ccc(C(=O)O)cc1)c1cc[nH]c1
InChIInChI=1S/C14H16N2O2/c1-16(2)13(12-7-8-15-9-12)10-3-5-11(6-4-10)14(17)18/h3-9,13,15H,1-2H3,(H,17,18)
InChIKeyLDQDPYANDOODPW-UHFFFAOYSA-N
XLogP2.36
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[dimethylamino(1H-pyrrol-3-yl)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

4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid
CID 116908451
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762
2-(dimethylamino)-1-[4-[dimethylamino-[4-[2-(dimethylamino)-2-methylpropanoyl]phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039539
2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
CID 116913167
4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
CID 143679976
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404
2,2,2-trifluoro-N,N-dimethyl-1-(1H-pyrrol-3-yl)ethanamine
CID 116914360
formaldehyde;1H-pyrrole-3-carboxylic acid
CID 174260520
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116938715

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid (CID 116908445) is 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid is CN(C)C(c1ccc(C(=O)O)cc1)c1cc[nH]c1.
What is the InChIKey of 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid?
The InChIKey is LDQDPYANDOODPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16(2)13(12-7-8-15-9-12)10-3-5-11(6-4-10)14(17)18/h3-9,13,15H,1-2H3,(H,17,18).
What are the key properties of 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid?
4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 116908445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).