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

C16H16N4 — CID 82486367

IUPAC4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline
SMILESNc1ccc(CCCc2nnc3ccccc3n2)cc1
InChIInChI=1S/C16H16N4/c17-13-10-8-12(9-11-13)4-3-7-16-18-14-5-1-2-6-15(14)19-20-16/h1-2,5-6,8-11H,3-4,7,17H2
InChIKeyPUWCWEGVMPGUBV-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.78
Rot. Bonds4

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

4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline (PubChem CID 82486367) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline
PubChem CID82486367
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline
SMILESNc1ccc(CCCc2nnc3ccccc3n2)cc1
InChIInChI=1S/C16H16N4/c17-13-10-8-12(9-11-13)4-3-7-16-18-14-5-1-2-6-15(14)19-20-16/h1-2,5-6,8-11H,3-4,7,17H2
InChIKeyPUWCWEGVMPGUBV-UHFFFAOYSA-N
XLogP2.78
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4,6-dimethylpyrimidin-2-yl)propyl]aniline
CID 82477601
4-[3-(2-fluorophenyl)propyl]aniline
CID 47003655
4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline
CID 96664622
4-[4-(3-phenylpropyl)phenoxy]aniline
CID 123730632
1,4-bis(3-phenylpropyl)benzene
CID 59467322
4-(3-chloropropyl)aniline
CID 11805171
4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline
CID 139935965
4-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]aniline
CID 82481825
1-[4-(4-methylphenyl)butyl]benzimidazol-2-amine
CID 21484264
4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525067
4-[3-[4-(aminodiazenyl)phenyl]propyl]aniline
CID 122546962
4-dodecylaniline;nonadecane
CID 155059812

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline?
The IUPAC name of 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline (CID 82486367) is 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline.
What is the SMILES notation for 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline?
The canonical SMILES for 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline is Nc1ccc(CCCc2nnc3ccccc3n2)cc1.
What is the InChIKey of 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline?
The InChIKey is PUWCWEGVMPGUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-13-10-8-12(9-11-13)4-3-7-16-18-14-5-1-2-6-15(14)19-20-16/h1-2,5-6,8-11H,3-4,7,17H2.
What are the key properties of 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline?
4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline has a molecular weight of 264.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline is sourced from PubChem (CID 82486367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).