2-methyl-3-octan-2-ylbenzonitrile

C16H23N — CID 150838959

IUPAC2-methyl-3-octan-2-ylbenzonitrile
SMILESCCCCCCC(C)c1cccc(C#N)c1C
InChIInChI=1S/C16H23N/c1-4-5-6-7-9-13(2)16-11-8-10-15(12-17)14(16)3/h8,10-11,13H,4-7,9H2,1-3H3
InChIKeyKNOOGVYQRFCWJT-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.94
Rot. Bonds6

About 2-methyl-3-octan-2-ylbenzonitrile

2-methyl-3-octan-2-ylbenzonitrile (PubChem CID 150838959) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-methyl-3-octan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-methyl-3-octan-2-ylbenzonitrile
PubChem CID150838959
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-methyl-3-octan-2-ylbenzonitrile
SMILESCCCCCCC(C)c1cccc(C#N)c1C
InChIInChI=1S/C16H23N/c1-4-5-6-7-9-13(2)16-11-8-10-15(12-17)14(16)3/h8,10-11,13H,4-7,9H2,1-3H3
InChIKeyKNOOGVYQRFCWJT-UHFFFAOYSA-N
XLogP4.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.94
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

3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
CID 130606694
2-ethyl-3-tridecan-6-ylbenzonitrile
CID 175007744
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
2-(3-heptan-2-yl-2-methylphenyl)acetic acid
CID 175100032
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
2-hexan-2-yl-4-methylbenzonitrile
CID 166735818
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
CID 175989174
2-(nonan-2-ylamino)benzonitrile
CID 43129839
2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile
CID 175116836
1-bromo-2-heptan-2-ylbenzene
CID 59216916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-octan-2-ylbenzonitrile?
The IUPAC name of 2-methyl-3-octan-2-ylbenzonitrile (CID 150838959) is 2-methyl-3-octan-2-ylbenzonitrile.
What is the SMILES notation for 2-methyl-3-octan-2-ylbenzonitrile?
The canonical SMILES for 2-methyl-3-octan-2-ylbenzonitrile is CCCCCCC(C)c1cccc(C#N)c1C.
What is the InChIKey of 2-methyl-3-octan-2-ylbenzonitrile?
The InChIKey is KNOOGVYQRFCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-4-5-6-7-9-13(2)16-11-8-10-15(12-17)14(16)3/h8,10-11,13H,4-7,9H2,1-3H3.
What are the key properties of 2-methyl-3-octan-2-ylbenzonitrile?
2-methyl-3-octan-2-ylbenzonitrile has a molecular weight of 229.37 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-octan-2-ylbenzonitrile is sourced from PubChem (CID 150838959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).