2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

C23H33NO — CID 57152717

IUPAC2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCC1CCC2CC(C#N)(CCc3ccc(OC)cc3)CCC2C1
InChIInChI=1S/C23H33NO/c1-3-4-19-5-8-21-16-23(17-24,14-12-20(21)15-19)13-11-18-6-9-22(25-2)10-7-18/h6-7,9-10,19-21H,3-5,8,11-16H2,1-2H3
InChIKeyLVRQBUOZBPEOKK-UHFFFAOYSA-N
MW339.52 g/mol
LogP6.15
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (PubChem CID 57152717) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
PubChem CID57152717
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCC1CCC2CC(C#N)(CCc3ccc(OC)cc3)CCC2C1
InChIInChI=1S/C23H33NO/c1-3-4-19-5-8-21-16-23(17-24,14-12-20(21)15-19)13-11-18-6-9-22(25-2)10-7-18/h6-7,9-10,19-21H,3-5,8,11-16H2,1-2H3
InChIKeyLVRQBUOZBPEOKK-UHFFFAOYSA-N
XLogP6.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
(2S,4aR)-6-[(4-ethylphenoxy)methyl]-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 54248293
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412
(2S,4aR,6S)-6-butyl-2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603424
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436
2-ethyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311892
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70430028
(2S,4aR)-2-propyl-6-(5-propyl-1,3-dioxan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603398

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (CID 57152717) is 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is CCCC1CCC2CC(C#N)(CCc3ccc(OC)cc3)CCC2C1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The InChIKey is LVRQBUOZBPEOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO/c1-3-4-19-5-8-21-16-23(17-24,14-12-20(21)15-19)13-11-18-6-9-22(25-2)10-7-18/h6-7,9-10,19-21H,3-5,8,11-16H2,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 339.52 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 57152717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).