2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile

C15H19N — CID 116841976

IUPAC2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile
SMILESCCC(C)c1ccc(C2CC2(C)C#N)cc1
InChIInChI=1S/C15H19N/c1-4-11(2)12-5-7-13(8-6-12)14-9-15(14,3)10-16/h5-8,11,14H,4,9H2,1-3H3
InChIKeyMRKNCZATFATGGL-UHFFFAOYSA-N
MW213.32 g/mol
LogP4.22
Rot. Bonds3

About 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile

2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile (PubChem CID 116841976) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile
PubChem CID116841976
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile
SMILESCCC(C)c1ccc(C2CC2(C)C#N)cc1
InChIInChI=1S/C15H19N/c1-4-11(2)12-5-7-13(8-6-12)14-9-15(14,3)10-16/h5-8,11,14H,4,9H2,1-3H3
InChIKeyMRKNCZATFATGGL-UHFFFAOYSA-N
XLogP4.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[(4-butan-2-ylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245245
2-(4-butan-2-ylphenyl)cyclopropan-1-amine
CID 82125529
4-[(4-butan-2-ylphenyl)methyl]-1,2,2,6,6-pentamethylpiperidine
CID 122533659
trans-(1R,3R)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 54500952
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254458
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
3-(4-butan-2-ylphenyl)pyrrolidine
CID 82112617
2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
bis(4-butan-2-ylphenyl)-dihydroxysilane
CID 67121260

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile?
The IUPAC name of 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile (CID 116841976) is 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile is CCC(C)c1ccc(C2CC2(C)C#N)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile?
The InChIKey is MRKNCZATFATGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-4-11(2)12-5-7-13(8-6-12)14-9-15(14,3)10-16/h5-8,11,14H,4,9H2,1-3H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile?
2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile has a molecular weight of 213.32 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116841976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).