1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile

C19H27N — CID 65376390

IUPAC1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCCc2ccccc21
InChIInChI=1S/C19H27N/c1-2-3-4-5-6-9-14-19(16-20)15-10-12-17-11-7-8-13-18(17)19/h7-8,11,13H,2-6,9-10,12,14-15H2,1H3
InChIKeyCPBLTLDLLJJGOI-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.53
Rot. Bonds7

About 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 65376390) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID65376390
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCCc2ccccc21
InChIInChI=1S/C19H27N/c1-2-3-4-5-6-9-14-19(16-20)15-10-12-17-11-7-8-13-18(17)19/h7-8,11,13H,2-6,9-10,12,14-15H2,1H3
InChIKeyCPBLTLDLLJJGOI-UHFFFAOYSA-N
XLogP5.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

alpha-Ionene
CID 68057
2-Cyano-4'-methylbiphenyl
CID 145512
1-Naphthalenecarbonitrile
CID 6846
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
1-Naphthaleneacetonitrile
CID 8596
(4-tert-Butylphenyl)acetonitrile
CID 76784
(1,1'-Biphenyl)-2-carbonitrile
CID 141162
Malononitrile, (1-naphthylmethylene)-
CID 18092
2-(o-Tolyl)acetonitrile
CID 31155
4'-Octyl-4-cyanobiphenyl
CID 104289
6-tert-Butyl-2,3-naphthalenedicarbonitrile
CID 613000
1,1,4,4-Tetramethyltetralin
CID 81186

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 65376390) is 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile is CCCCCCCCC1(C#N)CCCc2ccccc21.
What is the InChIKey of 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is CPBLTLDLLJJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-2-3-4-5-6-9-14-19(16-20)15-10-12-17-11-7-8-13-18(17)19/h7-8,11,13H,2-6,9-10,12,14-15H2,1H3.
What are the key properties of 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 269.43 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 65376390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).