2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C18H24ClN — CID 142925406

IUPAC2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESC=C(c1ccc(C)cc1Cl)N1CCC2CCCCC2C1
InChIInChI=1S/C18H24ClN/c1-13-7-8-17(18(19)11-13)14(2)20-10-9-15-5-3-4-6-16(15)12-20/h7-8,11,15-16H,2-6,9-10,12H2,1H3
InChIKeyVJYXAJWCZNGOOL-UHFFFAOYSA-N
MW289.85 g/mol
LogP5.13
Rot. Bonds2

About 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 142925406) has the molecular formula C18H24ClN and a molecular weight of 289.85 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID142925406
Molecular FormulaC18H24ClN
Molecular Weight289.85 g/mol
Exact Mass289.16
IUPAC Name2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESC=C(c1ccc(C)cc1Cl)N1CCC2CCCCC2C1
InChIInChI=1S/C18H24ClN/c1-13-7-8-17(18(19)11-13)14(2)20-10-9-15-5-3-4-6-16(15)12-20/h7-8,11,15-16H,2-6,9-10,12H2,1H3
InChIKeyVJYXAJWCZNGOOL-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane
CID 142925405
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8657792
3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
CID 106860665
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea
CID 58707624
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938891

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 142925406) is 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is C=C(c1ccc(C)cc1Cl)N1CCC2CCCCC2C1.
What is the InChIKey of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is VJYXAJWCZNGOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN/c1-13-7-8-17(18(19)11-13)14(2)20-10-9-15-5-3-4-6-16(15)12-20/h7-8,11,15-16H,2-6,9-10,12H2,1H3.
What are the key properties of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 289.85 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 142925406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).