4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline

C15H16N4O — CID 727193

IUPAC4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-n2nc3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C15H16N4O/c1-11(2)16-12-7-9-13(10-8-12)18-17-14-5-3-4-6-15(14)19(18)20/h3-11,16H,1-2H3
InChIKeyBZPZCLKICHQSKO-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.48
Rot. Bonds3

About 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline

4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline (PubChem CID 727193) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline
PubChem CID727193
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-n2nc3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C15H16N4O/c1-11(2)16-12-7-9-13(10-8-12)18-17-14-5-3-4-6-15(14)19(18)20/h3-11,16H,1-2H3
InChIKeyBZPZCLKICHQSKO-UHFFFAOYSA-N
XLogP2.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(diethylamino)phenyl]-2H-1,2,3-benzotriazol-5-amine
CID 14349221
N-[4-(benzotriazol-2-yl)phenyl]acetamide
CID 85734055
2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine
CID 163367301
4-2H-benzo[d][1,2,3]triazol-2-yl-N,N-dimethylbenzenamine
CID 14344228
N-(2,1,3-benzoxadiazol-4-yl)-N-[4-(dimethylamino)phenyl]amine
CID 748541
N,N-diethyl-4-(5-fluorobenzotriazol-2-yl)aniline
CID 20271855
4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline
CID 24756651
4-(5,6-difluorobenzotriazol-2-yl)-N,N-dimethylaniline
CID 70878262
(4-Benzotriazol-2-ylphenyl)(isopropyl)amine
CID 727192
N-cyclopentyl-2-phenyl-benzotriazol-5-amine
CID 163367332
[4-(5-Amino(2-hydrobenzotriazol-2-yl))phenyl]dimethylamine
CID 5205049
1-Hexyl-3-oxidobenzotriazol-3-ium
CID 3758015

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline?
The IUPAC name of 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline (CID 727193) is 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline.
What is the SMILES notation for 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline?
The canonical SMILES for 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline is CC(C)Nc1ccc(-n2nc3ccccc3[n+]2[O-])cc1.
What is the InChIKey of 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline?
The InChIKey is BZPZCLKICHQSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11(2)16-12-7-9-13(10-8-12)18-17-14-5-3-4-6-15(14)19(18)20/h3-11,16H,1-2H3.
What are the key properties of 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline?
4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline has a molecular weight of 268.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxidobenzotriazol-1-ium-2-yl)-N-propan-2-ylaniline is sourced from PubChem (CID 727193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).