3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid

C16H20N2O2 — CID 170891353

IUPAC3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(CC(C)N)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H20N2O2/c1-10(17)7-14-8-11(2)18(12(14)3)15-6-4-5-13(9-15)16(19)20/h4-6,8-10H,7,17H2,1-3H3,(H,19,20)
InChIKeyCGSYPTDBLMAQRA-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.68
Rot. Bonds4

About 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 170891353) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID170891353
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(CC(C)N)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H20N2O2/c1-10(17)7-14-8-11(2)18(12(14)3)15-6-4-5-13(9-15)16(19)20/h4-6,8-10H,7,17H2,1-3H3,(H,19,20)
InChIKeyCGSYPTDBLMAQRA-UHFFFAOYSA-N
XLogP2.68
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride
CID 170893800
3-[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126019753
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
CID 1494210
4-[(2R)-2-aminopropyl]-3-iodobenzoic acid
CID 130607749
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82133166
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
CID 61499817
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82135247
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 170891353) is 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(CC(C)N)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is CGSYPTDBLMAQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(17)7-14-8-11(2)18(12(14)3)15-6-4-5-13(9-15)16(19)20/h4-6,8-10H,7,17H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 170891353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).