1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C11H14ClNO2 — CID 141053533

IUPAC1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(Cl)NCC2
InChIInChI=1S/C11H14ClNO2/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2/h5-6,11,13H,3-4H2,1-2H3
InChIKeyAHJVHEPGCGSPHR-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.09
Rot. Bonds2

About 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 141053533) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID141053533
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(Cl)NCC2
InChIInChI=1S/C11H14ClNO2/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2/h5-6,11,13H,3-4H2,1-2H3
InChIKeyAHJVHEPGCGSPHR-UHFFFAOYSA-N
XLogP2.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014
6,7-dimethoxy-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970448
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
1-(3,5-dichloro-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3908964
1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3998225
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
6,7-dimethoxy-1-(1-methylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 112511947
6,7-dimethoxy-1-(5-methylpyrazolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 133108295

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 141053533) is 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(Cl)NCC2.
What is the InChIKey of 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is AHJVHEPGCGSPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2/h5-6,11,13H,3-4H2,1-2H3.
What are the key properties of 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 227.69 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 141053533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).