2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile

C16H20ClNO — CID 65495310

IUPAC2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCc1cc(Cl)c(C(C)C)cc1OCC1(CC#N)CC1
InChIInChI=1S/C16H20ClNO/c1-11(2)13-9-15(12(3)8-14(13)17)19-10-16(4-5-16)6-7-18/h8-9,11H,4-6,10H2,1-3H3
InChIKeyXYICDGLYEWQITD-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.84
Rot. Bonds5

About 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65495310) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65495310
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCc1cc(Cl)c(C(C)C)cc1OCC1(CC#N)CC1
InChIInChI=1S/C16H20ClNO/c1-11(2)13-9-15(12(3)8-14(13)17)19-10-16(4-5-16)6-7-18/h8-9,11H,4-6,10H2,1-3H3
InChIKeyXYICDGLYEWQITD-UHFFFAOYSA-N
XLogP4.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498695
4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane
CID 65004732
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[[4-(1-aminoethyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 113389720
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-propan-2-ylbenzenesulfonamide
CID 82912697
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
CID 107658063
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile (CID 65495310) is 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile is Cc1cc(Cl)c(C(C)C)cc1OCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is XYICDGLYEWQITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-11(2)13-9-15(12(3)8-14(13)17)19-10-16(4-5-16)6-7-18/h8-9,11H,4-6,10H2,1-3H3.
What are the key properties of 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 277.80 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65495310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).