2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile

C16H17NO2 — CID 79130715

IUPAC2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile
SMILESCCC(C#N)C(O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C16H17NO2/c1-3-11(10-17)16(18)15-13-7-5-4-6-12(13)8-9-14(15)19-2/h4-9,11,16,18H,3H2,1-2H3
InChIKeyLCMCUOPNLDRBJV-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.43
Rot. Bonds4

About 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile

2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile (PubChem CID 79130715) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile
PubChem CID79130715
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile
SMILESCCC(C#N)C(O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C16H17NO2/c1-3-11(10-17)16(18)15-13-7-5-4-6-12(13)8-9-14(15)19-2/h4-9,11,16,18H,3H2,1-2H3
InChIKeyLCMCUOPNLDRBJV-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
CID 104819040
4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol
CID 171892817
2-(aminomethyl)-1-(2-methoxynaphthalen-1-yl)pentan-1-ol
CID 79415266
2-ethoxy-1-(2-methoxynaphthalen-1-yl)ethanol
CID 79566432
1-(2-methoxynaphthalen-1-yl)-3-methylbutan-1-ol
CID 63895549
(3R)-3-amino-3-(2-methoxynaphthalen-1-yl)propanenitrile;hydrochloride
CID 171260616
1-(2-methoxynaphthalen-1-yl)-4-methylpentan-1-ol
CID 65146073
(1R)-1-(2-methoxynaphthalen-1-yl)-2-methylbutan-1-amine;hydrochloride
CID 171212960
1-(2-methoxynaphthalen-1-yl)-2-piperazin-1-ylpropan-1-ol
CID 82263008
1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170821052
(S)-(2-methoxynaphthalen-1-yl)-thiophen-2-ylmethanol
CID 708237
3-amino-1-(2-ethoxynaphthalen-1-yl)propane-1,2-diol
CID 170829187

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile?
The IUPAC name of 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile (CID 79130715) is 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile?
The canonical SMILES for 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile is CCC(C#N)C(O)c1c(OC)ccc2ccccc12.
What is the InChIKey of 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile?
The InChIKey is LCMCUOPNLDRBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-11(10-17)16(18)15-13-7-5-4-6-12(13)8-9-14(15)19-2/h4-9,11,16,18H,3H2,1-2H3.
What are the key properties of 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile?
2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile has a molecular weight of 255.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile is sourced from PubChem (CID 79130715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).