4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile

C18H19NO2 — CID 104930204

IUPAC4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc([C@@H](C)O)cc1C
InChIInChI=1S/C18H19NO2/c1-12-8-15(10-19)4-5-17(12)11-21-18-7-6-16(14(3)20)9-13(18)2/h4-9,14,20H,11H2,1-3H3/t14-/m1/s1
InChIKeyKNUQHSVTTDNGPN-CQSZACIVSA-N
MW281.36 g/mol
LogP3.81
Rot. Bonds4

About 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile

4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile (PubChem CID 104930204) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
PubChem CID104930204
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc([C@@H](C)O)cc1C
InChIInChI=1S/C18H19NO2/c1-12-8-15(10-19)4-5-17(12)11-21-18-7-6-16(14(3)20)9-13(18)2/h4-9,14,20H,11H2,1-3H3/t14-/m1/s1
InChIKeyKNUQHSVTTDNGPN-CQSZACIVSA-N
XLogP3.81
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930207
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile (CID 104930204) is 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc([C@@H](C)O)cc1C.
What is the InChIKey of 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is KNUQHSVTTDNGPN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-8-15(10-19)4-5-17(12)11-21-18-7-6-16(14(3)20)9-13(18)2/h4-9,14,20H,11H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile?
4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 104930204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).