4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile

C16H16BrN3O — CID 107787305

IUPAC4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile
SMILESCCCOc1cc(Nc2ccc(C#N)cc2Br)ccc1N
InChIInChI=1S/C16H16BrN3O/c1-2-7-21-16-9-12(4-5-14(16)19)20-15-6-3-11(10-18)8-13(15)17/h3-6,8-9,20H,2,7,19H2,1H3
InChIKeyWFNKLFVYVKXQKH-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.44
Rot. Bonds5

About 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile

4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile (PubChem CID 107787305) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile
PubChem CID107787305
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile
SMILESCCCOc1cc(Nc2ccc(C#N)cc2Br)ccc1N
InChIInChI=1S/C16H16BrN3O/c1-2-7-21-16-9-12(4-5-14(16)19)20-15-6-3-11(10-18)8-13(15)17/h3-6,8-9,20H,2,7,19H2,1H3
InChIKeyWFNKLFVYVKXQKH-UHFFFAOYSA-N
XLogP4.44
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile?
The IUPAC name of 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile (CID 107787305) is 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile.
What is the SMILES notation for 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile?
The canonical SMILES for 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile is CCCOc1cc(Nc2ccc(C#N)cc2Br)ccc1N.
What is the InChIKey of 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile?
The InChIKey is WFNKLFVYVKXQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-2-7-21-16-9-12(4-5-14(16)19)20-15-6-3-11(10-18)8-13(15)17/h3-6,8-9,20H,2,7,19H2,1H3.
What are the key properties of 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile?
4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile has a molecular weight of 346.23 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile is sourced from PubChem (CID 107787305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).