2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile

C16H17N3O2 — CID 107466512

IUPAC2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile
SMILESCCOc1cc(Nc2c(C#N)cccc2OC)ccc1N
InChIInChI=1S/C16H17N3O2/c1-3-21-15-9-12(7-8-13(15)18)19-16-11(10-17)5-4-6-14(16)20-2/h4-9,19H,3,18H2,1-2H3
InChIKeySEHWOAIMNYFSPX-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.29
Rot. Bonds5

About 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile

2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile (PubChem CID 107466512) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile
PubChem CID107466512
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile
SMILESCCOc1cc(Nc2c(C#N)cccc2OC)ccc1N
InChIInChI=1S/C16H17N3O2/c1-3-21-15-9-12(7-8-13(15)18)19-16-11(10-17)5-4-6-14(16)20-2/h4-9,19H,3,18H2,1-2H3
InChIKeySEHWOAIMNYFSPX-UHFFFAOYSA-N
XLogP3.29
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-amino-5-(2-cyano-6-methoxyanilino)benzamide
CID 107469623
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
CID 133498340
2-ethoxy-4-N-(3-methylphenyl)benzene-1,4-diamine
CID 63669948
2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
4-N-(3,5-dimethylphenyl)-2-ethoxybenzene-1,4-diamine
CID 55232144
2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107466532
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
2-amino-3-ethoxybenzonitrile
CID 82014474
2-(3,4-diethoxyanilino)benzonitrile
CID 28601733
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
2-ethoxy-4-N-(3-propan-2-ylphenyl)benzene-1,4-diamine
CID 63671137

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile?
The IUPAC name of 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile (CID 107466512) is 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile is CCOc1cc(Nc2c(C#N)cccc2OC)ccc1N.
What is the InChIKey of 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile?
The InChIKey is SEHWOAIMNYFSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-21-15-9-12(7-8-13(15)18)19-16-11(10-17)5-4-6-14(16)20-2/h4-9,19H,3,18H2,1-2H3.
What are the key properties of 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile?
2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 107466512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).