2-(2-ethoxyethylamino)-3-methoxybenzonitrile

C12H16N2O2 — CID 107467427

IUPAC2-(2-ethoxyethylamino)-3-methoxybenzonitrile
SMILESCCOCCNc1c(C#N)cccc1OC
InChIInChI=1S/C12H16N2O2/c1-3-16-8-7-14-12-10(9-13)5-4-6-11(12)15-2/h4-6,14H,3,7-8H2,1-2H3
InChIKeyPVCHDJYDMPVUDS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.02
Rot. Bonds6

About 2-(2-ethoxyethylamino)-3-methoxybenzonitrile

2-(2-ethoxyethylamino)-3-methoxybenzonitrile (PubChem CID 107467427) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2-ethoxyethylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-ethoxyethylamino)-3-methoxybenzonitrile
PubChem CID107467427
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(2-ethoxyethylamino)-3-methoxybenzonitrile
SMILESCCOCCNc1c(C#N)cccc1OC
InChIInChI=1S/C12H16N2O2/c1-3-16-8-7-14-12-10(9-13)5-4-6-11(12)15-2/h4-6,14H,3,7-8H2,1-2H3
InChIKeyPVCHDJYDMPVUDS-UHFFFAOYSA-N
XLogP2.02
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 107467475
2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
CID 107467521
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
CID 107467558
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
N-(2-cyanoethyl)-2-(2-cyano-6-methoxyanilino)acetamide
CID 107467590
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylamino)-3-methoxybenzonitrile?
The IUPAC name of 2-(2-ethoxyethylamino)-3-methoxybenzonitrile (CID 107467427) is 2-(2-ethoxyethylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(2-ethoxyethylamino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(2-ethoxyethylamino)-3-methoxybenzonitrile is CCOCCNc1c(C#N)cccc1OC.
What is the InChIKey of 2-(2-ethoxyethylamino)-3-methoxybenzonitrile?
The InChIKey is PVCHDJYDMPVUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-16-8-7-14-12-10(9-13)5-4-6-11(12)15-2/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of 2-(2-ethoxyethylamino)-3-methoxybenzonitrile?
2-(2-ethoxyethylamino)-3-methoxybenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 107467427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).