3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline

C12H17N — CID 22891660

IUPAC3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCC1Cc2ccccc2CN1C
InChIInChI=1S/C12H17N/c1-3-12-8-10-6-4-5-7-11(10)9-13(12)2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyYWXHVXITFXIOLN-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.45
Rot. Bonds1

About 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline

3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 22891660) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID22891660
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCC1Cc2ccccc2CN1C
InChIInChI=1S/C12H17N/c1-3-12-8-10-6-4-5-7-11(10)9-13(12)2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyYWXHVXITFXIOLN-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline (CID 22891660) is 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline is CCC1Cc2ccccc2CN1C.
What is the InChIKey of 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is YWXHVXITFXIOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-3-12-8-10-6-4-5-7-11(10)9-13(12)2/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 175.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22891660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).