3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile

C17H17NO2 — CID 63365245

IUPAC3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
SMILESCC[C@@H](O)c1ccccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17NO2/c1-2-16(19)15-8-3-4-9-17(15)20-12-14-7-5-6-13(10-14)11-18/h3-10,16,19H,2,12H2,1H3/t16-/m1/s1
InChIKeyAVPRNZKYTDSHRD-MRXNPFEDSA-N
MW267.33 g/mol
LogP3.58
Rot. Bonds5

About 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile

3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile (PubChem CID 63365245) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
PubChem CID63365245
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
SMILESCC[C@@H](O)c1ccccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17NO2/c1-2-16(19)15-8-3-4-9-17(15)20-12-14-7-5-6-13(10-14)11-18/h3-10,16,19H,2,12H2,1H3/t16-/m1/s1
InChIKeyAVPRNZKYTDSHRD-MRXNPFEDSA-N
XLogP3.58
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
(1S)-1-(2-phenylmethoxyphenyl)propan-1-ol
CID 63365062
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
(1S)-1-[2-[(3,4-dimethylphenyl)methoxy]phenyl]propan-1-ol
CID 63364047
3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile
CID 78947136
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
(1R)-1-[2-[(4-bromophenyl)methoxy]phenyl]propan-1-ol
CID 55188606
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[[2-[(1S)-1-hydroxypropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63364338
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile (CID 63365245) is 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile is CC[C@@H](O)c1ccccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
The InChIKey is AVPRNZKYTDSHRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-16(19)15-8-3-4-9-17(15)20-12-14-7-5-6-13(10-14)11-18/h3-10,16,19H,2,12H2,1H3/t16-/m1/s1.
What are the key properties of 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 63365245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).