5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile

C14H19NO2 — CID 78933493

IUPAC5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
SMILESCC[C@@H](O)c1ccc(OCCCCC#N)cc1
InChIInChI=1S/C14H19NO2/c1-2-14(16)12-6-8-13(9-7-12)17-11-5-3-4-10-15/h6-9,14,16H,2-5,11H2,1H3/t14-/m1/s1
InChIKeyLAGFHKBYMIQIBT-CQSZACIVSA-N
MW233.31 g/mol
LogP3.20
Rot. Bonds7

About 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile

5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile (PubChem CID 78933493) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
PubChem CID78933493
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
SMILESCC[C@@H](O)c1ccc(OCCCCC#N)cc1
InChIInChI=1S/C14H19NO2/c1-2-14(16)12-6-8-13(9-7-12)17-11-5-3-4-10-15/h6-9,14,16H,2-5,11H2,1H3/t14-/m1/s1
InChIKeyLAGFHKBYMIQIBT-CQSZACIVSA-N
XLogP3.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxyphenyl)propan-1-ol
CID 19979001
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
6-[4-[(1R)-1-hydroxypropyl]phenoxy]hexan-1-ol
CID 107704156
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
(1R)-1-[4-(3-phenoxypropoxy)phenyl]propan-1-ol
CID 63365592
4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253612
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
1-[4-(2-methylsulfanylethoxy)phenyl]propan-1-ol
CID 115900486
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile (CID 78933493) is 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile is CC[C@@H](O)c1ccc(OCCCCC#N)cc1.
What is the InChIKey of 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile?
The InChIKey is LAGFHKBYMIQIBT-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-14(16)12-6-8-13(9-7-12)17-11-5-3-4-10-15/h6-9,14,16H,2-5,11H2,1H3/t14-/m1/s1.
What are the key properties of 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile?
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile has a molecular weight of 233.31 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile is sourced from PubChem (CID 78933493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).