1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C18H21Cl2NO2 — CID 90485258

IUPAC1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2.Cl
InChIInChI=1S/C18H20ClNO2.ClH/c1-3-22-17-10-13-8-9-20-18(15(13)11-16(17)21-2)12-4-6-14(19)7-5-12;/h4-7,10-11,18,20H,3,8-9H2,1-2H3;1H
InChIKeyDINQJXUUCRDGMN-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.40
Rot. Bonds4

About 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride

1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 90485258) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID90485258
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC Name1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2.Cl
InChIInChI=1S/C18H20ClNO2.ClH/c1-3-22-17-10-13-8-9-20-18(15(13)11-16(17)21-2)12-4-6-14(19)7-5-12;/h4-7,10-11,18,20H,3,8-9H2,1-2H3;1H
InChIKeyDINQJXUUCRDGMN-UHFFFAOYSA-N
XLogP4.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3450149
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
4-[(1S)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N,N-dimethylaniline
CID 728889
7-ethoxy-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 3261265
4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
CID 5195515
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 90485258) is 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride is CCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2.Cl.
What is the InChIKey of 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is DINQJXUUCRDGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2.ClH/c1-3-22-17-10-13-8-9-20-18(15(13)11-16(17)21-2)12-4-6-14(19)7-5-12;/h4-7,10-11,18,20H,3,8-9H2,1-2H3;1H.
What are the key properties of 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 354.28 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 90485258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).