4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile

C21H35N — CID 22825773

IUPAC4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile
SMILESCCCC[C@]12CCCC[C@@H]1CCCC2C1CCC(C#N)CC1
InChIInChI=1S/C21H35N/c1-2-3-14-21-15-5-4-7-19(21)8-6-9-20(21)18-12-10-17(16-22)11-13-18/h17-20H,2-15H2,1H3/t17?,18?,19-,20?,21+/m1/s1
InChIKeyDHZKLNIXCLBJSK-OFQZUOMCSA-N
MW301.52 g/mol
LogP6.48
Rot. Bonds4

About 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile

4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile (PubChem CID 22825773) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile
PubChem CID22825773
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile
SMILESCCCC[C@]12CCCC[C@@H]1CCCC2C1CCC(C#N)CC1
InChIInChI=1S/C21H35N/c1-2-3-14-21-15-5-4-7-19(21)8-6-9-20(21)18-12-10-17(16-22)11-13-18/h17-20H,2-15H2,1H3/t17?,18?,19-,20?,21+/m1/s1
InChIKeyDHZKLNIXCLBJSK-OFQZUOMCSA-N
XLogP6.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

4-butyl-4-cyclohexylcyclohexane-1-carbonitrile
CID 143135178
1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
CID 54332236
1,2-dibutyl-1-cyclopentylcyclopentane
CID 174805114
1-butyl-2-cyclohexylcyclohexan-1-amine
CID 55187524
3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane
CID 23158078
trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile
CID 18643211
1-butyl-1-cycloheptylcycloheptane
CID 140610618
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
7-(2-methylpropyl)-1-pentylbicyclo[4.1.0]heptane
CID 123600415
1,1a,2,3,4,4a,5,6,7,8-decahydrocyclopropa[j]naphthalene
CID 548931
trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643274
4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19380427

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile (CID 22825773) is 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile is CCCC[C@]12CCCC[C@@H]1CCCC2C1CCC(C#N)CC1.
What is the InChIKey of 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is DHZKLNIXCLBJSK-OFQZUOMCSA-N. The full InChI is InChI=1S/C21H35N/c1-2-3-14-21-15-5-4-7-19(21)8-6-9-20(21)18-12-10-17(16-22)11-13-18/h17-20H,2-15H2,1H3/t17?,18?,19-,20?,21+/m1/s1.
What are the key properties of 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile?
4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 301.52 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 22825773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).