2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile

C17H29N — CID 23311884

IUPAC2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
SMILESCCCC1CCC2(C#N)CC(CCC)CCC2C1
InChIInChI=1S/C17H29N/c1-3-5-14-9-10-17(13-18)12-15(6-4-2)7-8-16(17)11-14/h14-16H,3-12H2,1-2H3
InChIKeyBCPDWSPSCRYLEV-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.31
Rot. Bonds4

About 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile

2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile (PubChem CID 23311884) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile.

Molecular Properties

Compound Name2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
PubChem CID23311884
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
SMILESCCCC1CCC2(C#N)CC(CCC)CCC2C1
InChIInChI=1S/C17H29N/c1-3-5-14-9-10-17(13-18)12-15(6-4-2)7-8-16(17)11-14/h14-16H,3-12H2,1-2H3
InChIKeyBCPDWSPSCRYLEV-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
CID 23311906
1-cyclopropyl-3-ethylcyclopentane-1-carbonitrile
CID 130514258
1-(4-pentylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 18596656
1-(1-methylcyclopropyl)-3-propylcyclopentane
CID 163768039
2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid
CID 23311783
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile
CID 18643364
1-ethyl-4-propylcyclohexane-1-carbonitrile
CID 65425800
3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile
CID 114277439
1-(4-ethylcyclohexyl)cyclobutane-1-carbonitrile
CID 130513676
1-(dimethylamino)-4-propylcyclohexane-1-carbonitrile
CID 60917267
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225

Frequently Asked Questions

What is the IUPAC name of 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The IUPAC name of 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile (CID 23311884) is 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile.
What is the SMILES notation for 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The canonical SMILES for 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile is CCCC1CCC2(C#N)CC(CCC)CCC2C1.
What is the InChIKey of 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The InChIKey is BCPDWSPSCRYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-3-5-14-9-10-17(13-18)12-15(6-4-2)7-8-16(17)11-14/h14-16H,3-12H2,1-2H3.
What are the key properties of 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile has a molecular weight of 247.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile is sourced from PubChem (CID 23311884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).