2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile

C18H27N — CID 167106731

IUPAC2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile
SMILESCC(C)C(C)c1cccc(CC(C)C(C)(C)C#N)c1
InChIInChI=1S/C18H27N/c1-13(2)15(4)17-9-7-8-16(11-17)10-14(3)18(5,6)12-19/h7-9,11,13-15H,10H2,1-6H3
InChIKeyCGNIGWYEJJLWCN-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.17
Rot. Bonds5

About 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile

2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile (PubChem CID 167106731) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile.

Molecular Properties

Compound Name2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile
PubChem CID167106731
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile
SMILESCC(C)C(C)c1cccc(CC(C)C(C)(C)C#N)c1
InChIInChI=1S/C18H27N/c1-13(2)15(4)17-9-7-8-16(11-17)10-14(3)18(5,6)12-19/h7-9,11,13-15H,10H2,1-6H3
InChIKeyCGNIGWYEJJLWCN-UHFFFAOYSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785
2-fluoro-4-(2-methylpropyl)-1-[2-[3-(2,3,3-trimethylbutyl)phenyl]propyl]benzene
CID 167041831
3,3-dimethyl-1-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 112705581
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile
CID 55275678
[3-(3,3-dimethylbutan-2-yl)phenyl]methanamine
CID 115018814
2-[3-(1-fluoroethyl)phenyl]acetonitrile
CID 84764629
2-methoxy-N,3,3-trimethyl-1-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 116724427
N-ethyl-3,4,4-trimethyl-1-[3-(2-methylpropyl)phenyl]pentan-1-amine
CID 105050615
2-methoxy-3,3-dimethyl-1-[3-(2-methylpropyl)phenyl]butan-1-ol
CID 116713134
1-(2,2-difluoroethyl)-3-propan-2-ylbenzene
CID 177118676
1-(3-propan-2-ylphenyl)propan-2-ol
CID 21243708

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile?
The IUPAC name of 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile (CID 167106731) is 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile.
What is the SMILES notation for 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile?
The canonical SMILES for 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile is CC(C)C(C)c1cccc(CC(C)C(C)(C)C#N)c1.
What is the InChIKey of 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile?
The InChIKey is CGNIGWYEJJLWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-13(2)15(4)17-9-7-8-16(11-17)10-14(3)18(5,6)12-19/h7-9,11,13-15H,10H2,1-6H3.
What are the key properties of 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile?
2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile has a molecular weight of 257.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-[3-(3-methylbutan-2-yl)phenyl]butanenitrile is sourced from PubChem (CID 167106731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).