1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C14H19NO — CID 138536083

IUPAC1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCc1ccc2c(c1)CN(C(C)=O)C(C)C2
InChIInChI=1S/C14H19NO/c1-4-12-5-6-13-7-10(2)15(11(3)16)9-14(13)8-12/h5-6,8,10H,4,7,9H2,1-3H3
InChIKeyPNHJRAYXRTTXSO-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.54
Rot. Bonds1

About 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 138536083) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID138536083
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCc1ccc2c(c1)CN(C(C)=O)C(C)C2
InChIInChI=1S/C14H19NO/c1-4-12-5-6-13-7-10(2)15(11(3)16)9-14(13)8-12/h5-6,8,10H,4,7,9H2,1-3H3
InChIKeyPNHJRAYXRTTXSO-UHFFFAOYSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 138536083) is 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCc1ccc2c(c1)CN(C(C)=O)C(C)C2.
What is the InChIKey of 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PNHJRAYXRTTXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-12-5-6-13-7-10(2)15(11(3)16)9-14(13)8-12/h5-6,8,10H,4,7,9H2,1-3H3.
What are the key properties of 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 217.31 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 138536083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).