2-methyl-2-(2-methylanilino)hex-5-enenitrile

C14H18N2 — CID 104655887

IUPAC2-methyl-2-(2-methylanilino)hex-5-enenitrile
SMILESC=CCCC(C)(C#N)Nc1ccccc1C
InChIInChI=1S/C14H18N2/c1-4-5-10-14(3,11-15)16-13-9-7-6-8-12(13)2/h4,6-9,16H,1,5,10H2,2-3H3
InChIKeyVDUCLTWCGFONFF-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.66
Rot. Bonds5

About 2-methyl-2-(2-methylanilino)hex-5-enenitrile

2-methyl-2-(2-methylanilino)hex-5-enenitrile (PubChem CID 104655887) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-methyl-2-(2-methylanilino)hex-5-enenitrile.

Molecular Properties

Compound Name2-methyl-2-(2-methylanilino)hex-5-enenitrile
PubChem CID104655887
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-methyl-2-(2-methylanilino)hex-5-enenitrile
SMILESC=CCCC(C)(C#N)Nc1ccccc1C
InChIInChI=1S/C14H18N2/c1-4-5-10-14(3,11-15)16-13-9-7-6-8-12(13)2/h4,6-9,16H,1,5,10H2,2-3H3
InChIKeyVDUCLTWCGFONFF-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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

2-methyl-2-(2-methylanilino)-4-phenylbutanenitrile
CID 60990377
3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile
CID 63273437
2,3-dimethyl-2-(2-methylanilino)pentanenitrile
CID 60990449
2-(2-methylanilino)acetonitrile
CID 28018
2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
CID 104655874
ethane;N-ethenyl-2-methylaniline
CID 142183828
2-methyl-2-(2-methylanilino)propane-1,3-diol
CID 130509283
2-methyl-2-(2-methylanilino)propan-1-ol
CID 61045872
butane;N-ethenyl-2-methylaniline
CID 142042280
3-(2-methylanilino)pent-4-enenitrile
CID 67325941
2-cyano-2-methyl-N-(2-methylphenyl)propanamide
CID 60778630
2-methyl-2-N-(2-methylphenyl)pentane-1,2-diamine
CID 65377999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylanilino)hex-5-enenitrile?
The IUPAC name of 2-methyl-2-(2-methylanilino)hex-5-enenitrile (CID 104655887) is 2-methyl-2-(2-methylanilino)hex-5-enenitrile.
What is the SMILES notation for 2-methyl-2-(2-methylanilino)hex-5-enenitrile?
The canonical SMILES for 2-methyl-2-(2-methylanilino)hex-5-enenitrile is C=CCCC(C)(C#N)Nc1ccccc1C.
What is the InChIKey of 2-methyl-2-(2-methylanilino)hex-5-enenitrile?
The InChIKey is VDUCLTWCGFONFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-4-5-10-14(3,11-15)16-13-9-7-6-8-12(13)2/h4,6-9,16H,1,5,10H2,2-3H3.
What are the key properties of 2-methyl-2-(2-methylanilino)hex-5-enenitrile?
2-methyl-2-(2-methylanilino)hex-5-enenitrile has a molecular weight of 214.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylanilino)hex-5-enenitrile is sourced from PubChem (CID 104655887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).