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

C17H17NO2 — CID 104930193

IUPAC4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc([C@@H](C)O)c1
InChIInChI=1S/C17H17NO2/c1-12-8-14(10-18)6-7-16(12)11-20-17-5-3-4-15(9-17)13(2)19/h3-9,13,19H,11H2,1-2H3/t13-/m1/s1
InChIKeyDMVWVEINTIUGDG-CYBMUJFWSA-N
MW267.33 g/mol
LogP3.50
Rot. Bonds4

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

4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 104930193) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
PubChem CID104930193
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc([C@@H](C)O)c1
InChIInChI=1S/C17H17NO2/c1-12-8-14(10-18)6-7-16(12)11-20-17-5-3-4-15(9-17)13(2)19/h3-9,13,19H,11H2,1-2H3/t13-/m1/s1
InChIKeyDMVWVEINTIUGDG-CYBMUJFWSA-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

4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
CID 104930204
4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114485078
4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930207
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
CID 60879391
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile (CID 104930193) is 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cccc([C@@H](C)O)c1.
What is the InChIKey of 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is DMVWVEINTIUGDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-8-14(10-18)6-7-16(12)11-20-17-5-3-4-15(9-17)13(2)19/h3-9,13,19H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile 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 4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 104930193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).