2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile

C15H21NO4 — CID 103402474

IUPAC2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
SMILESCOCCOCCCOCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C15H21NO4/c1-17-8-9-19-6-3-7-20-12-13-4-5-15(18-2)14(10-13)11-16/h4-5,10H,3,6-9,12H2,1-2H3
InChIKeyGERJSBWHJIPKAE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.14
Rot. Bonds10

About 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile

2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile (PubChem CID 103402474) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
PubChem CID103402474
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
SMILESCOCCOCCCOCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C15H21NO4/c1-17-8-9-19-6-3-7-20-12-13-4-5-15(18-2)14(10-13)11-16/h4-5,10H,3,6-9,12H2,1-2H3
InChIKeyGERJSBWHJIPKAE-UHFFFAOYSA-N
XLogP2.14
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
[2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methanamine
CID 103401488
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179412
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177614
2-methoxy-4-[3-(2-methoxyethoxy)propoxymethyl]benzoic acid
CID 106794181
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile (CID 103402474) is 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile is COCCOCCCOCc1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The InChIKey is GERJSBWHJIPKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-17-8-9-19-6-3-7-20-12-13-4-5-15(18-2)14(10-13)11-16/h4-5,10H,3,6-9,12H2,1-2H3.
What are the key properties of 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile is sourced from PubChem (CID 103402474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).