3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile

C17H17NO2 — CID 78947136

IUPAC3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile
SMILESCc1ccc([C@H](C)O)c(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H17NO2/c1-12-6-7-16(13(2)19)17(8-12)20-11-15-5-3-4-14(9-15)10-18/h3-9,13,19H,11H2,1-2H3/t13-/m0/s1
InChIKeyTWIBCBZHUPRPSV-ZDUSSCGKSA-N
MW267.33 g/mol
LogP3.50
Rot. Bonds4

About 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile

3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile (PubChem CID 78947136) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile
PubChem CID78947136
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile
SMILESCc1ccc([C@H](C)O)c(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H17NO2/c1-12-6-7-16(13(2)19)17(8-12)20-11-15-5-3-4-14(9-15)10-18/h3-9,13,19H,11H2,1-2H3/t13-/m0/s1
InChIKeyTWIBCBZHUPRPSV-ZDUSSCGKSA-N
XLogP3.50
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
1-[2-[(3-bromophenyl)methoxy]-4-methylphenyl]ethanol
CID 63651626
(1S)-1-[2-[(3-fluorophenyl)methoxy]-4-methylphenyl]ethanol
CID 55247059
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
(1R)-1-[4-methoxy-2-[(3-methylphenyl)methoxy]phenyl]ethanol
CID 82001197
(1S)-1-[2-[(3,4-difluorophenyl)methoxy]-4-methylphenyl]ethanol
CID 82919064
3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 63365245
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile
CID 63651183
2-[2-(1-hydroxyethyl)-5-methylphenoxy]propanenitrile
CID 63650742

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile (CID 78947136) is 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile is Cc1ccc([C@H](C)O)c(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile?
The InChIKey is TWIBCBZHUPRPSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-6-7-16(13(2)19)17(8-12)20-11-15-5-3-4-14(9-15)10-18/h3-9,13,19H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile?
3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 78947136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).