2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile

C14H17NO3 — CID 65497780

IUPAC2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
SMILESCOc1ccc(CO)c(OCC2(CC#N)CC2)c1
InChIInChI=1S/C14H17NO3/c1-17-12-3-2-11(9-16)13(8-12)18-10-14(4-5-14)6-7-15/h2-3,8,16H,4-6,9-10H2,1H3
InChIKeyWTUGUNSBRIMUOM-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.26
Rot. Bonds6

About 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65497780) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65497780
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
SMILESCOc1ccc(CO)c(OCC2(CC#N)CC2)c1
InChIInChI=1S/C14H17NO3/c1-17-12-3-2-11(9-16)13(8-12)18-10-14(4-5-14)6-7-15/h2-3,8,16H,4-6,9-10H2,1H3
InChIKeyWTUGUNSBRIMUOM-UHFFFAOYSA-N
XLogP2.26
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[2-(1-hydroxyethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 82001771
2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65497766
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65479511
2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496510
(2-ethoxy-4-methoxyphenyl)methanol
CID 61267380
2-[1-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65495663
2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492412
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
[4-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]methanol
CID 54957551
1-[[2-(aminomethyl)-5-methoxyphenoxy]methyl]cyclohexan-1-ol
CID 65208427
2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65497572

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile (CID 65497780) is 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile is COc1ccc(CO)c(OCC2(CC#N)CC2)c1.
What is the InChIKey of 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is WTUGUNSBRIMUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-12-3-2-11(9-16)13(8-12)18-10-14(4-5-14)6-7-15/h2-3,8,16H,4-6,9-10H2,1H3.
What are the key properties of 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 247.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).