3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile

C11H19ClN2 — CID 77051854

IUPAC3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CC=CCCl)CCC#N
InChIInChI=1S/C11H19ClN2/c1-11(2)10-14(9-5-7-13)8-4-3-6-12/h3-4,11H,5-6,8-10H2,1-2H3
InChIKeyFJDNDQDSOXRUOG-UHFFFAOYSA-N
MW214.74 g/mol
LogP2.65
Rot. Bonds7

About 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile

3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile (PubChem CID 77051854) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile
PubChem CID77051854
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CC=CCCl)CCC#N
InChIInChI=1S/C11H19ClN2/c1-11(2)10-14(9-5-7-13)8-4-3-6-12/h3-4,11H,5-6,8-10H2,1-2H3
InChIKeyFJDNDQDSOXRUOG-UHFFFAOYSA-N
XLogP2.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
3-[dodecyl(2-methylpropyl)amino]propanenitrile
CID 63517908
3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603
3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
CID 115647789
3-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-methylpropyl)amino]propanenitrile
CID 112692573
3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900625
2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367843
3-[2-methylpropyl(4-oxopentyl)amino]propanenitrile
CID 62052627
3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile
CID 65092853
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580
4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 82770891
3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile
CID 82892301

Frequently Asked Questions

What is the IUPAC name of 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile (CID 77051854) is 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile is CC(C)CN(CC=CCCl)CCC#N.
What is the InChIKey of 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile?
The InChIKey is FJDNDQDSOXRUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-11(2)10-14(9-5-7-13)8-4-3-6-12/h3-4,11H,5-6,8-10H2,1-2H3.
What are the key properties of 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile?
3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile has a molecular weight of 214.74 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chlorobut-2-enyl(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 77051854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).