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

C17H23ClN2O2 — CID 170893800

IUPAC3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(CC(C)N)c1C.Cl
InChIInChI=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
InChIKeyDSLNZCOHZIZGSO-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.41
Rot. Bonds4

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 Name3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride
PubChem CID170893800
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid;hydrochloride
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(CC(C)N)c1C.Cl
InChIInChI=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
InChIKeyDSLNZCOHZIZGSO-UHFFFAOYSA-N
XLogP3.41
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.41
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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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).