3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride

C₁₇H₂₃ClN₂O₂ — CID 170893800

About 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride

3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride (PubChem CID 170893800) has the molecular formula C₁₇H₂₃ClN₂O₂ and a molecular weight of 322.84 g/mol. Its IUPAC name is 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride
• PubChem CID: 170893800
• Molecular Formula: C₁₇H₂₃ClN₂O₂
• Molecular Weight: 322.84 g/mol
• Exact Mass: 322.14
• IUPAC Name: 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride
• SMILES: Cc1c(C(=O)O)cccc1-n1c(C)cc(CC(C)N)c1C.Cl
• InChI: InChI=1S/C17H22N2O2.ClH/c1-10(18)8-14-9-11(2)19(13(14)4)16-7-5-6-15(12(16)3)17(20)21;/h5-7,9-10H,8,18H2,1-4H3,(H,20,21);1H
• InChIKey: DSLNZCOHZIZGSO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 68.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.84
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride?

The IUPAC name of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride (CID 170893800) is 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride.

What is the SMILES notation for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride?

The canonical SMILES for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride is Cc1c(C(=O)O)cccc1-n1c(C)cc(CC(C)N)c1C.Cl.

What is the InChIKey of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride?

The InChIKey is DSLNZCOHZIZGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-10(18)8-14-9-11(2)19(13(14)4)16-7-5-6-15(12(16)3)17(20)21;/h5-7,9-10H,8,18H2,1-4H3,(H,20,21);1H.

What are the key properties of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride?

3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 3.41, 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]-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 170893800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170893800 — identifiers, structure, computed properties (public domain)

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