6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline

C16H18ClN — CID 123889897

IUPAC6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline
SMILESCC1CC=CC=C1C1N=CCC2C=C(Cl)C=CC21
InChIInChI=1S/C16H18ClN/c1-11-4-2-3-5-14(11)16-15-7-6-13(17)10-12(15)8-9-18-16/h2-3,5-7,9-12,15-16H,4,8H2,1H3
InChIKeyWHVHGKYJUGNTEQ-UHFFFAOYSA-N
MW259.78 g/mol
LogP4.28
Rot. Bonds1

About 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline

6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline (PubChem CID 123889897) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline
PubChem CID123889897
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC Name6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline
SMILESCC1CC=CC=C1C1N=CCC2C=C(Cl)C=CC21
InChIInChI=1S/C16H18ClN/c1-11-4-2-3-5-14(11)16-15-7-6-13(17)10-12(15)8-9-18-16/h2-3,5-7,9-12,15-16H,4,8H2,1H3
InChIKeyWHVHGKYJUGNTEQ-UHFFFAOYSA-N
XLogP4.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-Pentyl-6,7,8,8a-tetrahydroquinoline
CID 57045796
4a,6a,10a,11-tetrahydro-4H-benzo[c][1]benzazepine
CID 57078566
8-[(2R)-butan-2-yl]-3,4,4a,7,8,8a-hexahydroquinoline
CID 68340966
1-(4,4a,4b,5,6,7-Hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
CID 90269866
2-(3-Ethyl-4,5-dimethylcyclohexen-1-yl)-2,5-dihydropyridine
CID 91334885
N-[1-(8-methyl-8,8a-dihydronaphthalen-1-yl)ethyl]ethanimine
CID 91595441
2-(3-chlorocyclohex-3-en-1-yl)-3-(5-propan-2-yl-4-prop-1-enylcyclohex-2-en-1-yl)-3,4-dihydro-2H-pyrrole
CID 123482605
3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole
CID 123555378
1-Cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline
CID 123636128
1-[6-Ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
CID 123796131
1-(4-Tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline
CID 123974797
8-Butyl-6-methyl-2-azabicyclo[2.2.2]octa-2,5-diene
CID 129282044

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline?
The IUPAC name of 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline (CID 123889897) is 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline.
What is the SMILES notation for 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline?
The canonical SMILES for 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline is CC1CC=CC=C1C1N=CCC2C=C(Cl)C=CC21.
What is the InChIKey of 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline?
The InChIKey is WHVHGKYJUGNTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-11-4-2-3-5-14(11)16-15-7-6-13(17)10-12(15)8-9-18-16/h2-3,5-7,9-12,15-16H,4,8H2,1H3.
What are the key properties of 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline?
6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline has a molecular weight of 259.78 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline is sourced from PubChem (CID 123889897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).