8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

C12H17NO — CID 24795175

IUPAC8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CNC(C)(C)C2
InChIInChI=1S/C12H17NO/c1-12(2)7-9-5-4-6-11(14-3)10(9)8-13-12/h4-6,13H,7-8H2,1-3H3
InChIKeyNPDNAPYRESPPNL-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.12
Rot. Bonds1

About 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (PubChem CID 24795175) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
PubChem CID24795175
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CNC(C)(C)C2
InChIInChI=1S/C12H17NO/c1-12(2)7-9-5-4-6-11(14-3)10(9)8-13-12/h4-6,13H,7-8H2,1-3H3
InChIKeyNPDNAPYRESPPNL-UHFFFAOYSA-N
XLogP2.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (CID 24795175) is 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is COc1cccc2c1CNC(C)(C)C2.
What is the InChIKey of 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The InChIKey is NPDNAPYRESPPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(2)7-9-5-4-6-11(14-3)10(9)8-13-12/h4-6,13H,7-8H2,1-3H3.
What are the key properties of 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline has a molecular weight of 191.27 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 24795175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).