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

C19H24ClN — CID 123974797

IUPAC1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline
SMILESCC(C)(C)C1=CC=C(C2N=CCC3C=C(Cl)C=CC32)CC1
InChIInChI=1S/C19H24ClN/c1-19(2,3)15-6-4-13(5-7-15)18-17-9-8-16(20)12-14(17)10-11-21-18/h4,6,8-9,11-12,14,17-18H,5,7,10H2,1-3H3
InChIKeyWTIOKOJWFDGZPT-UHFFFAOYSA-N
MW301.86 g/mol
LogP5.45
Rot. Bonds1

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

1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline (PubChem CID 123974797) has the molecular formula C19H24ClN and a molecular weight of 301.86 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline
PubChem CID123974797
Molecular FormulaC19H24ClN
Molecular Weight301.86 g/mol
Exact Mass301.16
IUPAC Name1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline
SMILESCC(C)(C)C1=CC=C(C2N=CCC3C=C(Cl)C=CC32)CC1
InChIInChI=1S/C19H24ClN/c1-19(2,3)15-6-4-13(5-7-15)18-17-9-8-16(20)12-14(17)10-11-21-18/h4,6,8-9,11-12,14,17-18H,5,7,10H2,1-3H3
InChIKeyWTIOKOJWFDGZPT-UHFFFAOYSA-N
XLogP5.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.86
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline with MolForge

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Related Compounds

(12cR,12dS)-12c,12d-dimethyl-11,12-dihydropyreno[5,4-b]pyridine
CID 139244148
(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine
CID 139244157
6-Chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-4(11),5,8,14-tetraene
CID 57157118
8-(2-Methylbutan-2-yl)-4a,8a-dihydroquinoline
CID 71069576
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
3-(2-methylhexan-2-yl)-3a,7a-dihydro-3H-indole
CID 123769378
6-Chloro-1-(6-methylcyclohexa-1,3-dien-1-yl)-1,4,4a,8a-tetrahydroisoquinoline
CID 123889897
7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline
CID 134550749
N-(1-cyclohexa-2,3-dien-1-ylprop-2-enyl)-1-[6-methyl-3-(5-propan-2-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]methanimine
CID 135128085
6-(1-Cyclopentylethyl)-3,8-dimethyl-3,4,8,8a-tetrahydroisoquinoline
CID 146492572
6-Butan-2-yl-6,7,8,8a-tetrahydroquinoline
CID 156192568

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline?
The IUPAC name of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline (CID 123974797) is 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline.
What is the SMILES notation for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline?
The canonical SMILES for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline is CC(C)(C)C1=CC=C(C2N=CCC3C=C(Cl)C=CC32)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline?
The InChIKey is WTIOKOJWFDGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN/c1-19(2,3)15-6-4-13(5-7-15)18-17-9-8-16(20)12-14(17)10-11-21-18/h4,6,8-9,11-12,14,17-18H,5,7,10H2,1-3H3.
What are the key properties of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline?
1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline has a molecular weight of 301.86 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline is sourced from PubChem (CID 123974797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).