4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile

C18H27NO — CID 83934695

IUPAC4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile
SMILESCC(C)COc1ccc(C(C)CCC#N)cc1C(C)C
InChIInChI=1S/C18H27NO/c1-13(2)12-20-18-9-8-16(11-17(18)14(3)4)15(5)7-6-10-19/h8-9,11,13-15H,6-7,12H2,1-5H3
InChIKeyOJLVCHJWECYFNB-UHFFFAOYSA-N
MW273.42 g/mol
LogP5.25
Rot. Bonds7

About 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile

4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile (PubChem CID 83934695) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile.

Molecular Properties

Compound Name4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile
PubChem CID83934695
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile
SMILESCC(C)COc1ccc(C(C)CCC#N)cc1C(C)C
InChIInChI=1S/C18H27NO/c1-13(2)12-20-18-9-8-16(11-17(18)14(3)4)15(5)7-6-10-19/h8-9,11,13-15H,6-7,12H2,1-5H3
InChIKeyOJLVCHJWECYFNB-UHFFFAOYSA-N
XLogP5.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
2-(aminomethyl)-4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentan-1-ol
CID 83934656
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
4-(3-chlorophenyl)pentanenitrile
CID 83924586
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
3-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanoic acid
CID 83958259
3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
CID 83926790
4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine
CID 83934697
(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanamine
CID 89490025
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
CID 83938868
4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
CID 83935094

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile?
The IUPAC name of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile (CID 83934695) is 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile.
What is the SMILES notation for 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile?
The canonical SMILES for 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile is CC(C)COc1ccc(C(C)CCC#N)cc1C(C)C.
What is the InChIKey of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile?
The InChIKey is OJLVCHJWECYFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-13(2)12-20-18-9-8-16(11-17(18)14(3)4)15(5)7-6-10-19/h8-9,11,13-15H,6-7,12H2,1-5H3.
What are the key properties of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile?
4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile has a molecular weight of 273.42 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanenitrile is sourced from PubChem (CID 83934695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).