4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline

C23H24ClN3O2 — CID 2780202

IUPAC4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H24ClN3O2/c1-25(2)19-10-5-16(6-11-19)23(17-7-12-20(13-8-17)26(3)4)18-9-14-21(24)22(15-18)27(28)29/h5-15,23H,1-4H3
InChIKeyACFFZMSJFUBOCZ-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.56
Rot. Bonds6

About 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline

4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline (PubChem CID 2780202) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
PubChem CID2780202
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H24ClN3O2/c1-25(2)19-10-5-16(6-11-19)23(17-7-12-20(13-8-17)26(3)4)18-9-14-21(24)22(15-18)27(28)29/h5-15,23H,1-4H3
InChIKeyACFFZMSJFUBOCZ-UHFFFAOYSA-N
XLogP5.56
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline (CID 2780202) is 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The InChIKey is ACFFZMSJFUBOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-25(2)19-10-5-16(6-11-19)23(17-7-12-20(13-8-17)26(3)4)18-9-14-21(24)22(15-18)27(28)29/h5-15,23H,1-4H3.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline has a molecular weight of 409.92 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 2780202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).