1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline

C11H14ClNO — CID 164664996

IUPAC1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2Cl
InChIInChI=1S/C11H14ClNO/c1-2-14-9-3-4-10-8(7-9)5-6-13-11(10)12/h3-4,7,11,13H,2,5-6H2,1H3
InChIKeyPKYPUOAEPNITQK-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.47
Rot. Bonds2

About 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline

1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 164664996) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID164664996
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2Cl
InChIInChI=1S/C11H14ClNO/c1-2-14-9-3-4-10-8(7-9)5-6-13-11(10)12/h3-4,7,11,13H,2,5-6H2,1H3
InChIKeyPKYPUOAEPNITQK-UHFFFAOYSA-N
XLogP2.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3997787
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4690847
6-ethoxy-1-(2-methoxy-3,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3894099
7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride
CID 159371166
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
(1S)-5-ethoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 70817218
1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4037737
6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5237001
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141053533
1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene
CID 20522769
1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4008322

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline (CID 164664996) is 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1ccc2c(c1)CCNC2Cl.
What is the InChIKey of 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PKYPUOAEPNITQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-2-14-9-3-4-10-8(7-9)5-6-13-11(10)12/h3-4,7,11,13H,2,5-6H2,1H3.
What are the key properties of 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 211.69 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 164664996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).