4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline

C18H16N4 — CID 747904

IUPAC4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C18H16N4/c1-21(2)14-8-10-15(11-9-14)22-19-17-12-7-13-5-3-4-6-16(13)18(17)20-22/h3-12H,1-2H3
InChIKeyVXDNVNHMIAUYEK-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.64
Rot. Bonds2

About 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline

4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline (PubChem CID 747904) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline.

Molecular Properties

Compound Name4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline
PubChem CID747904
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C18H16N4/c1-21(2)14-8-10-15(11-9-14)22-19-17-12-7-13-5-3-4-6-16(13)18(17)20-22/h3-12H,1-2H3
InChIKeyVXDNVNHMIAUYEK-UHFFFAOYSA-N
XLogP3.64
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline?
The IUPAC name of 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline (CID 747904) is 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline.
What is the SMILES notation for 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline?
The canonical SMILES for 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline is CN(C)c1ccc(-n2nc3ccc4ccccc4c3n2)cc1.
What is the InChIKey of 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline?
The InChIKey is VXDNVNHMIAUYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-21(2)14-8-10-15(11-9-14)22-19-17-12-7-13-5-3-4-6-16(13)18(17)20-22/h3-12H,1-2H3.
What are the key properties of 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline?
4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline has a molecular weight of 288.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline is sourced from PubChem (CID 747904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).