3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile

C14H18ClNO — CID 43174896

IUPAC3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
SMILESCc1cc(Cl)c(C(C)C)cc1OCC(C)C#N
InChIInChI=1S/C14H18ClNO/c1-9(2)12-6-14(11(4)5-13(12)15)17-8-10(3)7-16/h5-6,9-10H,8H2,1-4H3
InChIKeyXJVRFTKAZHBPGQ-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.31
Rot. Bonds4

About 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile

3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile (PubChem CID 43174896) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
PubChem CID43174896
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
SMILESCc1cc(Cl)c(C(C)C)cc1OCC(C)C#N
InChIInChI=1S/C14H18ClNO/c1-9(2)12-6-14(11(4)5-13(12)15)17-8-10(3)7-16/h5-6,9-10H,8H2,1-4H3
InChIKeyXJVRFTKAZHBPGQ-UHFFFAOYSA-N
XLogP4.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1-phenylethanamine
CID 63772583
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
CID 43174872
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanenitrile
CID 43367430
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile?
The IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile (CID 43174896) is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile is Cc1cc(Cl)c(C(C)C)cc1OCC(C)C#N.
What is the InChIKey of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile?
The InChIKey is XJVRFTKAZHBPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9(2)12-6-14(11(4)5-13(12)15)17-8-10(3)7-16/h5-6,9-10H,8H2,1-4H3.
What are the key properties of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile?
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile has a molecular weight of 251.76 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 43174896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).