3-(hex-5-en-2-ylamino)-4-methylbenzonitrile

C14H18N2 — CID 104586742

IUPAC3-(hex-5-en-2-ylamino)-4-methylbenzonitrile
SMILESC=CCCC(C)Nc1cc(C#N)ccc1C
InChIInChI=1S/C14H18N2/c1-4-5-6-12(3)16-14-9-13(10-15)8-7-11(14)2/h4,7-9,12,16H,1,5-6H2,2-3H3
InChIKeySTXDZFGGDLHBOU-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.63
Rot. Bonds5

About 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile

3-(hex-5-en-2-ylamino)-4-methylbenzonitrile (PubChem CID 104586742) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(hex-5-en-2-ylamino)-4-methylbenzonitrile
PubChem CID104586742
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-(hex-5-en-2-ylamino)-4-methylbenzonitrile
SMILESC=CCCC(C)Nc1cc(C#N)ccc1C
InChIInChI=1S/C14H18N2/c1-4-5-6-12(3)16-14-9-13(10-15)8-7-11(14)2/h4,7-9,12,16H,1,5-6H2,2-3H3
InChIKeySTXDZFGGDLHBOU-UHFFFAOYSA-N
XLogP3.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
CID 63477609
3-(hex-5-en-2-ylamino)-2,6-dimethylphenol
CID 104655583
N-hex-5-en-2-yl-2-methyl-5-(tetrazol-1-yl)aniline
CID 104584103
4-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 63476911
N-[5-(hex-5-en-2-ylamino)-2-methylphenyl]acetamide
CID 104583832
4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
CID 63733387
3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 107710910
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile?
The IUPAC name of 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile (CID 104586742) is 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile is C=CCCC(C)Nc1cc(C#N)ccc1C.
What is the InChIKey of 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile?
The InChIKey is STXDZFGGDLHBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-4-5-6-12(3)16-14-9-13(10-15)8-7-11(14)2/h4,7-9,12,16H,1,5-6H2,2-3H3.
What are the key properties of 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile?
3-(hex-5-en-2-ylamino)-4-methylbenzonitrile has a molecular weight of 214.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-en-2-ylamino)-4-methylbenzonitrile is sourced from PubChem (CID 104586742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).