2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile

C15H19NO2 — CID 65496090

IUPAC2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile
SMILESCc1cc(CO)cc(C)c1OCC1(CC#N)CC1
InChIInChI=1S/C15H19NO2/c1-11-7-13(9-17)8-12(2)14(11)18-10-15(3-4-15)5-6-16/h7-8,17H,3-5,9-10H2,1-2H3
InChIKeyRBXDLQYZHNPLCO-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.87
Rot. Bonds5

About 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65496090) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65496090
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile
SMILESCc1cc(CO)cc(C)c1OCC1(CC#N)CC1
InChIInChI=1S/C15H19NO2/c1-11-7-13(9-17)8-12(2)14(11)18-10-15(3-4-15)5-6-16/h7-8,17H,3-5,9-10H2,1-2H3
InChIKeyRBXDLQYZHNPLCO-UHFFFAOYSA-N
XLogP2.87
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887496
2-[1-[[4-(aminomethyl)-2,6-dimethoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65482301
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
CID 107658063
2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887273
2-[1-[[2-(chloromethyl)-6-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 112613357
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
2-[1-[(4-ethylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495359
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene
CID 65008475
2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492412
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile (CID 65496090) is 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile is Cc1cc(CO)cc(C)c1OCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is RBXDLQYZHNPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-7-13(9-17)8-12(2)14(11)18-10-15(3-4-15)5-6-16/h7-8,17H,3-5,9-10H2,1-2H3.
What are the key properties of 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 245.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).