4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile

C20H27N — CID 58840173

IUPAC4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile
SMILES[2H]C1([2H])CC2CC(c3ccc(C#N)cc3)CCC2C([2H])([2H])C1CCC
InChIInChI=1S/C20H27N/c1-2-3-15-4-9-20-13-19(11-10-18(20)12-15)17-7-5-16(14-21)6-8-17/h5-8,15,18-20H,2-4,9-13H2,1H3/i4D2,12D2
InChIKeyOXHZKCONKCMTAJ-QWUSTQTASA-N
MW285.47 g/mol
LogP5.66
Rot. Bonds3

About 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile

4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile (PubChem CID 58840173) has the molecular formula C20H27N and a molecular weight of 285.47 g/mol. Its IUPAC name is 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile
PubChem CID58840173
Molecular FormulaC20H27N
Molecular Weight285.47 g/mol
Exact Mass285.24
IUPAC Name4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile
SMILES[2H]C1([2H])CC2CC(c3ccc(C#N)cc3)CCC2C([2H])([2H])C1CCC
InChIInChI=1S/C20H27N/c1-2-3-15-4-9-20-13-19(11-10-18(20)12-15)17-7-5-16(14-21)6-8-17/h5-8,15,18-20H,2-4,9-13H2,1H3/i4D2,12D2
InChIKeyOXHZKCONKCMTAJ-QWUSTQTASA-N
XLogP5.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile with MolForge

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Related Compounds

4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837440
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
CID 139865141
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 20809719
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808423
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-(4-methylcyclohexyl)benzonitrile
CID 18464047

Frequently Asked Questions

What is the IUPAC name of 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile (CID 58840173) is 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile is [2H]C1([2H])CC2CC(c3ccc(C#N)cc3)CCC2C([2H])([2H])C1CCC.
What is the InChIKey of 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile?
The InChIKey is OXHZKCONKCMTAJ-QWUSTQTASA-N. The full InChI is InChI=1S/C20H27N/c1-2-3-15-4-9-20-13-19(11-10-18(20)12-15)17-7-5-16(14-21)6-8-17/h5-8,15,18-20H,2-4,9-13H2,1H3/i4D2,12D2.
What are the key properties of 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile?
4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile has a molecular weight of 285.47 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 58840173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).