2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile

C14H20N2O3 — CID 107467407

IUPAC2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
SMILESCCOC(CNc1c(C#N)cccc1OC)OCC
InChIInChI=1S/C14H20N2O3/c1-4-18-13(19-5-2)10-16-14-11(9-15)7-6-8-12(14)17-3/h6-8,13,16H,4-5,10H2,1-3H3
InChIKeyMOQXWVLBWXGYEC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.38
Rot. Bonds8

About 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile

2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile (PubChem CID 107467407) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
PubChem CID107467407
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
SMILESCCOC(CNc1c(C#N)cccc1OC)OCC
InChIInChI=1S/C14H20N2O3/c1-4-18-13(19-5-2)10-16-14-11(9-15)7-6-8-12(14)17-3/h6-8,13,16H,4-5,10H2,1-3H3
InChIKeyMOQXWVLBWXGYEC-UHFFFAOYSA-N
XLogP2.38
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile
CID 107467634
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 107467475
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
N-(2,2-dipropoxyethyl)-2-methoxy-6-methylaniline
CID 71396477

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile?
The IUPAC name of 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile (CID 107467407) is 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile is CCOC(CNc1c(C#N)cccc1OC)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile?
The InChIKey is MOQXWVLBWXGYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-18-13(19-5-2)10-16-14-11(9-15)7-6-8-12(14)17-3/h6-8,13,16H,4-5,10H2,1-3H3.
What are the key properties of 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile?
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile has a molecular weight of 264.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 107467407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).