2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile

C12H16N2O3 — CID 107467521

IUPAC2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCCOCCO
InChIInChI=1S/C12H16N2O3/c1-16-11-4-2-3-10(9-13)12(11)14-5-7-17-8-6-15/h2-4,14-15H,5-8H2,1H3
InChIKeyLUJNJJILZWPIOH-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds7

About 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile

2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile (PubChem CID 107467521) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
PubChem CID107467521
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCCOCCO
InChIInChI=1S/C12H16N2O3/c1-16-11-4-2-3-10(9-13)12(11)14-5-7-17-8-6-15/h2-4,14-15H,5-8H2,1H3
InChIKeyLUJNJJILZWPIOH-UHFFFAOYSA-N
XLogP0.99
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
N-(2-cyanoethyl)-2-(2-cyano-6-methoxyanilino)acetamide
CID 107467590
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107467113
2-(2-cyano-6-methoxyanilino)-N-(3-methylbutyl)acetamide
CID 107467410
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile (CID 107467521) is 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile?
The InChIKey is LUJNJJILZWPIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-11-4-2-3-10(9-13)12(11)14-5-7-17-8-6-15/h2-4,14-15H,5-8H2,1H3.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile?
2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).