(1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline

C12H17N — CID 94423264

IUPAC(1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCc1cccc2c1CCN[C@H]2C
InChIInChI=1S/C12H17N/c1-3-10-5-4-6-11-9(2)13-8-7-12(10)11/h4-6,9,13H,3,7-8H2,1-2H3/t9-/m0/s1
InChIKeyFKGJHLODIMXJEB-VIFPVBQESA-N
MW175.27 g/mol
LogP2.46
Rot. Bonds1

About (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline

(1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 94423264) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID94423264
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCc1cccc2c1CCN[C@H]2C
InChIInChI=1S/C12H17N/c1-3-10-5-4-6-11-9(2)13-8-7-12(10)11/h4-6,9,13H,3,7-8H2,1-2H3/t9-/m0/s1
InChIKeyFKGJHLODIMXJEB-VIFPVBQESA-N
XLogP2.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 94423264) is (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline is CCc1cccc2c1CCN[C@H]2C.
What is the InChIKey of (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FKGJHLODIMXJEB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N/c1-3-10-5-4-6-11-9(2)13-8-7-12(10)11/h4-6,9,13H,3,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline?
(1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 175.27 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 94423264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).