3-(2,2-dimethylheptylamino)benzonitrile

C16H24N2 — CID 102816906

IUPAC3-(2,2-dimethylheptylamino)benzonitrile
SMILESCCCCCC(C)(C)CNc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-4-5-6-10-16(2,3)13-18-15-9-7-8-14(11-15)12-17/h7-9,11,18H,4-6,10,13H2,1-3H3
InChIKeyUXRVAEXPSCADOP-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.58
Rot. Bonds7

About 3-(2,2-dimethylheptylamino)benzonitrile

3-(2,2-dimethylheptylamino)benzonitrile (PubChem CID 102816906) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-(2,2-dimethylheptylamino)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylheptylamino)benzonitrile
PubChem CID102816906
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-(2,2-dimethylheptylamino)benzonitrile
SMILESCCCCCC(C)(C)CNc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-4-5-6-10-16(2,3)13-18-15-9-7-8-14(11-15)12-17/h7-9,11,18H,4-6,10,13H2,1-3H3
InChIKeyUXRVAEXPSCADOP-UHFFFAOYSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(2,2-dimethylheptylamino)benzonitrile
CID 114881217
3-(2-ethyl-2-methyloctyl)benzonitrile
CID 135265138
N-(3-cyanophenyl)octanamide
CID 4958584
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-(1-phenylhexylamino)benzonitrile
CID 43762515
3-(sulfanylamino)benzonitrile
CID 142255367
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-(4-aminobutylamino)benzonitrile
CID 94253346
3-ethynyl-N-pentylaniline
CID 28564079
2-(2,2-dimethylheptylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544876
3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 106148618

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylheptylamino)benzonitrile?
The IUPAC name of 3-(2,2-dimethylheptylamino)benzonitrile (CID 102816906) is 3-(2,2-dimethylheptylamino)benzonitrile.
What is the SMILES notation for 3-(2,2-dimethylheptylamino)benzonitrile?
The canonical SMILES for 3-(2,2-dimethylheptylamino)benzonitrile is CCCCCC(C)(C)CNc1cccc(C#N)c1.
What is the InChIKey of 3-(2,2-dimethylheptylamino)benzonitrile?
The InChIKey is UXRVAEXPSCADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-4-5-6-10-16(2,3)13-18-15-9-7-8-14(11-15)12-17/h7-9,11,18H,4-6,10,13H2,1-3H3.
What are the key properties of 3-(2,2-dimethylheptylamino)benzonitrile?
3-(2,2-dimethylheptylamino)benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylheptylamino)benzonitrile is sourced from PubChem (CID 102816906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).