3-(benzotriazol-1-yl)-2,5-dimethylaniline

C14H14N4 — CID 175638112

IUPAC3-(benzotriazol-1-yl)-2,5-dimethylaniline
SMILESCc1cc(N)c(C)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C14H14N4/c1-9-7-11(15)10(2)14(8-9)18-13-6-4-3-5-12(13)16-17-18/h3-8H,15H2,1-2H3
InChIKeyHDVHFGHKGGLRRA-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.62
Rot. Bonds1

About 3-(benzotriazol-1-yl)-2,5-dimethylaniline

3-(benzotriazol-1-yl)-2,5-dimethylaniline (PubChem CID 175638112) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-2,5-dimethylaniline.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-2,5-dimethylaniline
PubChem CID175638112
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name3-(benzotriazol-1-yl)-2,5-dimethylaniline
SMILESCc1cc(N)c(C)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C14H14N4/c1-9-7-11(15)10(2)14(8-9)18-13-6-4-3-5-12(13)16-17-18/h3-8H,15H2,1-2H3
InChIKeyHDVHFGHKGGLRRA-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzotriazol-1-yl)-4-methylphenyl]phosphane
CID 170034052
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
[2-(benzotriazol-1-yl)-5-methylphenyl]methanamine
CID 114016678
3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide
CID 78985131
1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
CID 114054750
9-[3-(benzotriazol-1-yl)-2,5-dimethylphenyl]-1,2-dihydrocarbazole
CID 134304070
2-(benzotriazol-1-yl)-4,6-difluoroaniline
CID 113325367
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017
2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593244
1-(2-methoxyphenyl)benzotriazole
CID 53415460
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-2,5-dimethylaniline?
The IUPAC name of 3-(benzotriazol-1-yl)-2,5-dimethylaniline (CID 175638112) is 3-(benzotriazol-1-yl)-2,5-dimethylaniline.
What is the SMILES notation for 3-(benzotriazol-1-yl)-2,5-dimethylaniline?
The canonical SMILES for 3-(benzotriazol-1-yl)-2,5-dimethylaniline is Cc1cc(N)c(C)c(-n2nnc3ccccc32)c1.
What is the InChIKey of 3-(benzotriazol-1-yl)-2,5-dimethylaniline?
The InChIKey is HDVHFGHKGGLRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-9-7-11(15)10(2)14(8-9)18-13-6-4-3-5-12(13)16-17-18/h3-8H,15H2,1-2H3.
What are the key properties of 3-(benzotriazol-1-yl)-2,5-dimethylaniline?
3-(benzotriazol-1-yl)-2,5-dimethylaniline has a molecular weight of 238.29 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-2,5-dimethylaniline is sourced from PubChem (CID 175638112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).