1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline

C16H19N — CID 129044651

IUPAC1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline
SMILESCC1C=C2CCN=C(C3C=CC=CC3)C2=CC1
InChIInChI=1S/C16H19N/c1-12-7-8-15-14(11-12)9-10-17-16(15)13-5-3-2-4-6-13/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeyZXNOXYNASQDZJR-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.86
Rot. Bonds1

About 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline

1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline (PubChem CID 129044651) has the molecular formula C16H19N and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline
PubChem CID129044651
Molecular FormulaC16H19N
Molecular Weight225.33 g/mol
Exact Mass225.15
IUPAC Name1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline
SMILESCC1C=C2CCN=C(C3C=CC=CC3)C2=CC1
InChIInChI=1S/C16H19N/c1-12-7-8-15-14(11-12)9-10-17-16(15)13-5-3-2-4-6-13/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeyZXNOXYNASQDZJR-UHFFFAOYSA-N
XLogP3.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline (CID 129044651) is 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline is CC1C=C2CCN=C(C3C=CC=CC3)C2=CC1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline?
The InChIKey is ZXNOXYNASQDZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N/c1-12-7-8-15-14(11-12)9-10-17-16(15)13-5-3-2-4-6-13/h2-5,8,11-13H,6-7,9-10H2,1H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline?
1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline has a molecular weight of 225.33 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline is sourced from PubChem (CID 129044651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).