1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride

C15H22ClNO3 — CID 3046364

IUPAC1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride
SMILESCOc1cc(CCN2CC=CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-17-13-10-12(6-9-16-7-4-5-8-16)11-14(18-2)15(13)19-3;/h4-5,10-11H,6-9H2,1-3H3;1H
InChIKeyUOXBSACEZYVCOR-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride

1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride (PubChem CID 3046364) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride
PubChem CID3046364
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride
SMILESCOc1cc(CCN2CC=CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-17-13-10-12(6-9-16-7-4-5-8-16)11-14(18-2)15(13)19-3;/h4-5,10-11H,6-9H2,1-3H3;1H
InChIKeyUOXBSACEZYVCOR-UHFFFAOYSA-N
XLogP2.55
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
2,3-dimethoxy-5-(2-piperidin-1-ylethyl)phenol
CID 174530545
1-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine
CID 117424695
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-5H-1,4-diazepine
CID 71305037
(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine
CID 40527419
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride?
The IUPAC name of 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride (CID 3046364) is 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride.
What is the SMILES notation for 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride?
The canonical SMILES for 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride is COc1cc(CCN2CC=CC2)cc(OC)c1OC.Cl.
What is the InChIKey of 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride?
The InChIKey is UOXBSACEZYVCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-17-13-10-12(6-9-16-7-4-5-8-16)11-14(18-2)15(13)19-3;/h4-5,10-11H,6-9H2,1-3H3;1H.
What are the key properties of 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride?
1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride is sourced from PubChem (CID 3046364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).