2-methyl-2-(propan-2-ylamino)hex-5-enenitrile

C10H18N2 — CID 104655874

IUPAC2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
SMILESC=CCCC(C)(C#N)NC(C)C
InChIInChI=1S/C10H18N2/c1-5-6-7-10(4,8-11)12-9(2)3/h5,9,12H,1,6-7H2,2-4H3
InChIKeyCBQUIYDUEONDBW-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile

2-methyl-2-(propan-2-ylamino)hex-5-enenitrile (PubChem CID 104655874) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
PubChem CID104655874
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
SMILESC=CCCC(C)(C#N)NC(C)C
InChIInChI=1S/C10H18N2/c1-5-6-7-10(4,8-11)12-9(2)3/h5,9,12H,1,6-7H2,2-4H3
InChIKeyCBQUIYDUEONDBW-UHFFFAOYSA-N
XLogP2.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.23
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

6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437
2-(cyclopentylamino)-2-methylhex-5-enenitrile
CID 104655926
2-(cycloheptylamino)-2-methylhex-5-enenitrile
CID 104655930
2-[2-(dimethylamino)ethylamino]-2-methylhex-5-enenitrile
CID 104655896
4-(dimethylamino)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64727261
4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 103179755
2-hydroxy-2-methylhex-5-enenitrile
CID 22561336
5-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63115357
2-methyl-2-(2-methylanilino)hex-5-enenitrile
CID 104655887
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 107771651
6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 79184283
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 66104311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile (CID 104655874) is 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile is C=CCCC(C)(C#N)NC(C)C.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile?
The InChIKey is CBQUIYDUEONDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-5-6-7-10(4,8-11)12-9(2)3/h5,9,12H,1,6-7H2,2-4H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile?
2-methyl-2-(propan-2-ylamino)hex-5-enenitrile has a molecular weight of 166.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)hex-5-enenitrile is sourced from PubChem (CID 104655874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).