4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile

C15H14ClN3O — CID 107806999

IUPAC4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
SMILESCCOc1cc(N)cc(Nc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H14ClN3O/c1-2-20-13-7-11(18)6-12(8-13)19-15-4-3-10(9-17)5-14(15)16/h3-8,19H,2,18H2,1H3
InChIKeyUXELEBXQVZDWIW-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.94
Rot. Bonds4

About 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile

4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile (PubChem CID 107806999) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
PubChem CID107806999
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
SMILESCCOc1cc(N)cc(Nc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H14ClN3O/c1-2-20-13-7-11(18)6-12(8-13)19-15-4-3-10(9-17)5-14(15)16/h3-8,19H,2,18H2,1H3
InChIKeyUXELEBXQVZDWIW-UHFFFAOYSA-N
XLogP3.94
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
CID 80722933
3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine
CID 104725826
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
CID 107807032
4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
CID 107806981
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
3-chloro-4-(3-methoxyanilino)benzonitrile
CID 55179677
5-ethoxy-3-N-(2-methylphenyl)benzene-1,3-diamine
CID 80721684
5-ethoxy-3-N-(2-iodophenyl)benzene-1,3-diamine
CID 80722252
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
CID 80721814

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile?
The IUPAC name of 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile (CID 107806999) is 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile is CCOc1cc(N)cc(Nc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile?
The InChIKey is UXELEBXQVZDWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-2-20-13-7-11(18)6-12(8-13)19-15-4-3-10(9-17)5-14(15)16/h3-8,19H,2,18H2,1H3.
What are the key properties of 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile?
4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile is sourced from PubChem (CID 107806999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).