7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline

C16H25NO — CID 168846404

IUPAC7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1C(C)(C)C)C(C)N(C)CC2
InChIInChI=1S/C16H25NO/c1-11-13-10-14(16(2,3)4)15(18-6)9-12(13)7-8-17(11)5/h9-11H,7-8H2,1-6H3
InChIKeyFLNSQQYSQKLMML-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.54
Rot. Bonds1

About 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline

7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 168846404) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID168846404
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1C(C)(C)C)C(C)N(C)CC2
InChIInChI=1S/C16H25NO/c1-11-13-10-14(16(2,3)4)15(18-6)9-12(13)7-8-17(11)5/h9-11H,7-8H2,1-6H3
InChIKeyFLNSQQYSQKLMML-UHFFFAOYSA-N
XLogP3.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-2-ol
CID 116995526
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
(1R)-1,2,7-trimethyl-3,4-dihydro-1H-isoquinoline
CID 102162097
7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline
CID 168846379
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 168846390

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline (CID 168846404) is 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1C(C)(C)C)C(C)N(C)CC2.
What is the InChIKey of 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FLNSQQYSQKLMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11-13-10-14(16(2,3)4)15(18-6)9-12(13)7-8-17(11)5/h9-11H,7-8H2,1-6H3.
What are the key properties of 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 247.38 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168846404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).