2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

C17H23N — CID 65407860

IUPAC2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCCCC(C)CC1(C#N)CCc2ccccc2C1
InChIInChI=1S/C17H23N/c1-3-6-14(2)11-17(13-18)10-9-15-7-4-5-8-16(15)12-17/h4-5,7-8,14H,3,6,9-12H2,1-2H3
InChIKeyISTWWQBDCFYKPY-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.51
Rot. Bonds4

About 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 65407860) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID65407860
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCCCC(C)CC1(C#N)CCc2ccccc2C1
InChIInChI=1S/C17H23N/c1-3-6-14(2)11-17(13-18)10-9-15-7-4-5-8-16(15)12-17/h4-5,7-8,14H,3,6,9-12H2,1-2H3
InChIKeyISTWWQBDCFYKPY-UHFFFAOYSA-N
XLogP4.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 65407860) is 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is CCCC(C)CC1(C#N)CCc2ccccc2C1.
What is the InChIKey of 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is ISTWWQBDCFYKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-3-6-14(2)11-17(13-18)10-9-15-7-4-5-8-16(15)12-17/h4-5,7-8,14H,3,6,9-12H2,1-2H3.
What are the key properties of 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 241.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 65407860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).