3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile

C12H22N4 — CID 71396739

IUPAC3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
SMILESCN(CCC#N)CCCCN(C)CCC#N
InChIInChI=1S/C12H22N4/c1-15(11-5-7-13)9-3-4-10-16(2)12-6-8-14/h3-6,9-12H2,1-2H3
InChIKeyIYKSPADYHLDFAZ-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.46
Rot. Bonds9

About 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile

3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile (PubChem CID 71396739) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
PubChem CID71396739
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
SMILESCN(CCC#N)CCCCN(C)CCC#N
InChIInChI=1S/C12H22N4/c1-15(11-5-7-13)9-3-4-10-16(2)12-6-8-14/h3-6,9-12H2,1-2H3
InChIKeyIYKSPADYHLDFAZ-UHFFFAOYSA-N
XLogP1.46
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(9-sulfanylnonyl)amino]propanenitrile
CID 105343994
3-[methyl(4-methylpentyl)amino]propanenitrile
CID 83156286
3-[3,3-dimethylbutyl(methyl)amino]propanenitrile
CID 60684407
5-[2,2-difluoroethyl(methyl)amino]pentanenitrile
CID 115611801
3-[(3-methoxy-3-methylbutyl)-methylamino]propanenitrile
CID 102977792
3-[2-cyclobutylethyl(methyl)amino]propanenitrile
CID 115231300
3-[methyl(3-methylnonyl)amino]propanenitrile
CID 170108010
N-[2-[4-cyanobutyl(methyl)amino]ethyl]methanesulfonamide
CID 56789878
3-[3,3-diethoxypropyl(methyl)amino]propanenitrile
CID 63628600
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile
CID 146231125
4-(dimethylamino)butanenitrile;hydrobromide
CID 46786342

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile?
The IUPAC name of 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile (CID 71396739) is 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile?
The canonical SMILES for 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile is CN(CCC#N)CCCCN(C)CCC#N.
What is the InChIKey of 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile?
The InChIKey is IYKSPADYHLDFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-15(11-5-7-13)9-3-4-10-16(2)12-6-8-14/h3-6,9-12H2,1-2H3.
What are the key properties of 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile?
3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile has a molecular weight of 222.34 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile is sourced from PubChem (CID 71396739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).