3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline

C17H14Cl2N2 — CID 79233028

IUPAC3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C17H14Cl2N2/c1-11-8-12(14-4-2-3-5-17(14)21-11)10-20-13-6-7-15(18)16(19)9-13/h2-9,20H,10H2,1H3
InChIKeyRJOKKOQBXKSQFM-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.46
Rot. Bonds3

About 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline

3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline (PubChem CID 79233028) has the molecular formula C17H14Cl2N2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline
PubChem CID79233028
Molecular FormulaC17H14Cl2N2
Molecular Weight317.22 g/mol
Exact Mass316.05
IUPAC Name3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C17H14Cl2N2/c1-11-8-12(14-4-2-3-5-17(14)21-11)10-20-13-6-7-15(18)16(19)9-13/h2-9,20H,10H2,1H3
InChIKeyRJOKKOQBXKSQFM-UHFFFAOYSA-N
XLogP5.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline 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 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline (CID 79233028) is 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline is Cc1cc(CNc2ccc(Cl)c(Cl)c2)c2ccccc2n1.
What is the InChIKey of 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline?
The InChIKey is RJOKKOQBXKSQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2/c1-11-8-12(14-4-2-3-5-17(14)21-11)10-20-13-6-7-15(18)16(19)9-13/h2-9,20H,10H2,1H3.
What are the key properties of 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline?
3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline has a molecular weight of 317.22 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline is sourced from PubChem (CID 79233028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).