2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C19H23NO2 — CID 765023

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc(CN2CCc3ccccc3C2)ccc1OC
InChIInChI=1S/C19H23NO2/c1-3-22-19-12-15(8-9-18(19)21-2)13-20-11-10-16-6-4-5-7-17(16)14-20/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyQBJRQMPVAASCST-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.65
Rot. Bonds5

About 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 765023) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID765023
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc(CN2CCc3ccccc3C2)ccc1OC
InChIInChI=1S/C19H23NO2/c1-3-22-19-12-15(8-9-18(19)21-2)13-20-11-10-16-6-4-5-7-17(16)14-20/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyQBJRQMPVAASCST-UHFFFAOYSA-N
XLogP3.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97274291
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanol
CID 62018768
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-iodo-6-methoxyphenol
CID 1375755
6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 87947050
2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11293038
2-tert-butyl-6-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930080
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235882
6-[(3,4-diethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929977
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 765023) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is CCOc1cc(CN2CCc3ccccc3C2)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QBJRQMPVAASCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-22-19-12-15(8-9-18(19)21-2)13-20-11-10-16-6-4-5-7-17(16)14-20/h4-9,12H,3,10-11,13-14H2,1-2H3.
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 297.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 765023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).