2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile

C16H17NO2 — CID 63365505

IUPAC2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile
SMILESCCC(C#N)Oc1c([C@H](C)O)ccc2ccccc12
InChIInChI=1S/C16H17NO2/c1-3-13(10-17)19-16-14(11(2)18)9-8-12-6-4-5-7-15(12)16/h4-9,11,13,18H,3H2,1-2H3/t11-,13?/m0/s1
InChIKeyITCBTIGDJWWNCJ-AMGKYWFPSA-N
MW255.32 g/mol
LogP3.57
Rot. Bonds4

About 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile

2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile (PubChem CID 63365505) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile.

Molecular Properties

Compound Name2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile
PubChem CID63365505
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile
SMILESCCC(C#N)Oc1c([C@H](C)O)ccc2ccccc12
InChIInChI=1S/C16H17NO2/c1-3-13(10-17)19-16-14(11(2)18)9-8-12-6-4-5-7-15(12)16/h4-9,11,13,18H,3H2,1-2H3/t11-,13?/m0/s1
InChIKeyITCBTIGDJWWNCJ-AMGKYWFPSA-N
XLogP3.57
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(1-butan-2-yloxynaphthalen-2-yl)ethanol
CID 63365420
1-(1-propan-2-yloxynaphthalen-2-yl)ethanol
CID 43504390
1-(1-pentan-2-yloxynaphthalen-2-yl)ethanol
CID 107892203
2-[2-[(1R)-1-hydroxyethyl]naphthalen-1-yl]oxy-N-methylpropanamide
CID 78933491
(1R)-1-[1-(2-methylbutoxy)naphthalen-2-yl]ethanol
CID 63365584
(1R)-1-[1-[2-(diethylamino)ethoxy]naphthalen-2-yl]ethanol
CID 78933650
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
CID 63067853
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile
CID 102948824
(1S)-1-(1-hexoxynaphthalen-2-yl)ethanol
CID 78944606
(1R)-1-[1-(2-fluoroethoxy)naphthalen-2-yl]ethanol
CID 80694280
1-[1-(2-methoxyethoxy)naphthalen-2-yl]ethanol
CID 43504354
(1S)-1-[1-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]ethanol
CID 63365341

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile?
The IUPAC name of 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile (CID 63365505) is 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile.
What is the SMILES notation for 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile?
The canonical SMILES for 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile is CCC(C#N)Oc1c([C@H](C)O)ccc2ccccc12.
What is the InChIKey of 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile?
The InChIKey is ITCBTIGDJWWNCJ-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-13(10-17)19-16-14(11(2)18)9-8-12-6-4-5-7-15(12)16/h4-9,11,13,18H,3H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile?
2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile has a molecular weight of 255.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile is sourced from PubChem (CID 63365505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).