3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile

C17H18ClN3 — CID 63511053

IUPAC3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCN(CCCNc1ccc(C#N)cc1Cl)c1ccccc1
InChIInChI=1S/C17H18ClN3/c1-21(15-6-3-2-4-7-15)11-5-10-20-17-9-8-14(13-19)12-16(17)18/h2-4,6-9,12,20H,5,10-11H2,1H3
InChIKeyQIOOZIHMNMQDCM-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.15
Rot. Bonds6

About 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile

3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile (PubChem CID 63511053) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
PubChem CID63511053
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCN(CCCNc1ccc(C#N)cc1Cl)c1ccccc1
InChIInChI=1S/C17H18ClN3/c1-21(15-6-3-2-4-7-15)11-5-10-20-17-9-8-14(13-19)12-16(17)18/h2-4,6-9,12,20H,5,10-11H2,1H3
InChIKeyQIOOZIHMNMQDCM-UHFFFAOYSA-N
XLogP4.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile 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 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile (CID 63511053) is 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile is CN(CCCNc1ccc(C#N)cc1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
The InChIKey is QIOOZIHMNMQDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-21(15-6-3-2-4-7-15)11-5-10-20-17-9-8-14(13-19)12-16(17)18/h2-4,6-9,12,20H,5,10-11H2,1H3.
What are the key properties of 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile has a molecular weight of 299.81 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile is sourced from PubChem (CID 63511053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).