4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline

C15H14N4O2 — CID 82147424

IUPAC4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline
SMILESNc1ccc(Cn2nnc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C15H14N4O2/c16-11-3-1-10(2-4-11)9-19-13-8-15-14(20-5-6-21-15)7-12(13)17-18-19/h1-4,7-8H,5-6,9,16H2
InChIKeyIPQNLOFQJCVBRA-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.83
Rot. Bonds2

About 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline

4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline (PubChem CID 82147424) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline
PubChem CID82147424
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline
SMILESNc1ccc(Cn2nnc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C15H14N4O2/c16-11-3-1-10(2-4-11)9-19-13-8-15-14(20-5-6-21-15)7-12(13)17-18-19/h1-4,7-8H,5-6,9,16H2
InChIKeyIPQNLOFQJCVBRA-UHFFFAOYSA-N
XLogP1.83
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)ethanamine
CID 82146460
4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150112
4-[2-([1,3]dioxolo[4,5-f]benzotriazol-1-yl)ethoxy]aniline
CID 82097874
4-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
CID 82146561
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111501
4-[(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 94756816
4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
CID 82150111
4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 82150109
4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 40988460
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
CID 94750680

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline?
The IUPAC name of 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline (CID 82147424) is 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline.
What is the SMILES notation for 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline?
The canonical SMILES for 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline is Nc1ccc(Cn2nnc3cc4c(cc32)OCCO4)cc1.
What is the InChIKey of 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline?
The InChIKey is IPQNLOFQJCVBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-11-3-1-10(2-4-11)9-19-13-8-15-14(20-5-6-21-15)7-12(13)17-18-19/h1-4,7-8H,5-6,9,16H2.
What are the key properties of 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline?
4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline has a molecular weight of 282.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-ylmethyl)aniline is sourced from PubChem (CID 82147424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).