2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline

C15H14N4 — CID 82480894

IUPAC2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline
SMILESNc1ccccc1CCc1nnc2ccccc2n1
InChIInChI=1S/C15H14N4/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-19-15/h1-8H,9-10,16H2
InChIKeyFXQFOABJXMBAEV-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.39
Rot. Bonds3

About 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline

2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline (PubChem CID 82480894) has the molecular formula C15H14N4 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline
PubChem CID82480894
Molecular FormulaC15H14N4
Molecular Weight250.31 g/mol
Exact Mass250.12
IUPAC Name2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline
SMILESNc1ccccc1CCc1nnc2ccccc2n1
InChIInChI=1S/C15H14N4/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-19-15/h1-8H,9-10,16H2
InChIKeyFXQFOABJXMBAEV-UHFFFAOYSA-N
XLogP2.39
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.39
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-[2-(1,2,4-benzotriazin-3-yloxy)ethyl]aniline
CID 103204598
4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline
CID 82486367
2-[2-(4-methylpyrimidin-2-yl)ethyl]aniline
CID 82471035
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82472251
2-[2-[2-(2-aminophenyl)ethyl]benzimidazol-1-yl]ethanol
CID 107272675
2-(2-aminoethyl)aniline;ethane
CID 90745291
2-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 107273781
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 82469730
2-[2-(3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)ethyl]aniline
CID 98023074
2-(2-pyridin-3-ylethyl)aniline;dihydrochloride
CID 45075131
5-[2-(2-aminophenyl)ethyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82480391
2-[2-(6-fluoro-1,3-benzoxazol-2-yl)ethyl]aniline
CID 107273857

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline?
The IUPAC name of 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline (CID 82480894) is 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline is Nc1ccccc1CCc1nnc2ccccc2n1.
What is the InChIKey of 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline?
The InChIKey is FXQFOABJXMBAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-19-15/h1-8H,9-10,16H2.
What are the key properties of 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline?
2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline has a molecular weight of 250.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-benzotriazin-3-yl)ethyl]aniline is sourced from PubChem (CID 82480894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).