3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile

C22H21NO2 — CID 19761557

IUPAC3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile
SMILESCOC(C)(CC#N)c1cccc(OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO2/c1-22(24-2,12-13-23)20-8-5-9-21(15-20)25-16-17-10-11-18-6-3-4-7-19(18)14-17/h3-11,14-15H,12,16H2,1-2H3
InChIKeyBLQATMMXAJXBAF-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.19
Rot. Bonds6

About 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile

3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile (PubChem CID 19761557) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile.

Molecular Properties

Compound Name3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile
PubChem CID19761557
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile
SMILESCOC(C)(CC#N)c1cccc(OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO2/c1-22(24-2,12-13-23)20-8-5-9-21(15-20)25-16-17-10-11-18-6-3-4-7-19(18)14-17/h3-11,14-15H,12,16H2,1-2H3
InChIKeyBLQATMMXAJXBAF-UHFFFAOYSA-N
XLogP5.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(naphthalen-2-ylmethoxy)phenyl]pentan-3-ol
CID 22406587
3-[3-(naphthalen-2-ylmethoxy)phenyl]butane-1,3-diol
CID 19761524
2-methoxy-2-[3-(naphthalen-2-ylmethoxy)phenyl]-2-(1,3-thiazol-2-yl)ethanol
CID 19773121
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
[3-(naphthalen-2-ylmethoxy)phenyl]methanol
CID 15778115
1-tert-butyl-3-[(4-phenylphenyl)methoxy]benzene
CID 59734480
2-[1-methoxy-1-[3-(naphthalen-2-ylmethoxy)phenyl]propyl]-3H-1,3-thiazole-2-carboxylic acid
CID 19773071
2-[[3-(2,3-dimethoxybutan-2-yl)-5-fluorophenoxy]methyl]naphthalene
CID 19761544
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
2-[3-methoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane
CID 54240973
2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile?
The IUPAC name of 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile (CID 19761557) is 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile.
What is the SMILES notation for 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile?
The canonical SMILES for 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile is COC(C)(CC#N)c1cccc(OCc2ccc3ccccc3c2)c1.
What is the InChIKey of 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile?
The InChIKey is BLQATMMXAJXBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-22(24-2,12-13-23)20-8-5-9-21(15-20)25-16-17-10-11-18-6-3-4-7-19(18)14-17/h3-11,14-15H,12,16H2,1-2H3.
What are the key properties of 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile?
3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile has a molecular weight of 331.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]butanenitrile is sourced from PubChem (CID 19761557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).