3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile

C15H22N2 — CID 143644079

IUPAC3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
SMILESCCC(C)Cc1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C15H22N2/c1-4-13(2)12-14-6-8-15(9-7-14)17(3)11-5-10-16/h6-9,13H,4-5,11-12H2,1-3H3
InChIKeyDHNQULBUGARIFT-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.63
Rot. Bonds6

About 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile

3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile (PubChem CID 143644079) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
PubChem CID143644079
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
SMILESCCC(C)Cc1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C15H22N2/c1-4-13(2)12-14-6-8-15(9-7-14)17(3)11-5-10-16/h6-9,13H,4-5,11-12H2,1-3H3
InChIKeyDHNQULBUGARIFT-UHFFFAOYSA-N
XLogP3.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
3-[4-[(benzhydrylamino)methyl]-N-methylanilino]propanenitrile
CID 32553754
3-[[6-(1-hydroxyethyl)-3-pyridinyl]-methylamino]propanenitrile
CID 83131425
2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
CID 115223767
3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile
CID 112585242
[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium
CID 8024766
2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
CID 115253625
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
CID 9300138
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
CID 63817257
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile (CID 143644079) is 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile is CCC(C)Cc1ccc(N(C)CCC#N)cc1.
What is the InChIKey of 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile?
The InChIKey is DHNQULBUGARIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-4-13(2)12-14-6-8-15(9-7-14)17(3)11-5-10-16/h6-9,13H,4-5,11-12H2,1-3H3.
What are the key properties of 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile?
3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile is sourced from PubChem (CID 143644079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).