1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole

C17H19N3O — CID 2987716

IUPAC1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole
SMILESCc1cccc(OCCCn2nnc3ccccc32)c1C
InChIInChI=1S/C17H19N3O/c1-13-7-5-10-17(14(13)2)21-12-6-11-20-16-9-4-3-8-15(16)18-19-20/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyGXEDXHMZMBOFMH-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.52
Rot. Bonds5

About 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole

1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole (PubChem CID 2987716) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole.

Molecular Properties

Compound Name1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole
PubChem CID2987716
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole
SMILESCc1cccc(OCCCn2nnc3ccccc32)c1C
InChIInChI=1S/C17H19N3O/c1-13-7-5-10-17(14(13)2)21-12-6-11-20-16-9-4-3-8-15(16)18-19-20/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyGXEDXHMZMBOFMH-UHFFFAOYSA-N
XLogP3.52
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole
CID 6490953
1-[3-(2,3-dimethylphenoxy)propyl]-2-methylbenzimidazole
CID 16995230
1-[3-(2,3-dimethylphenoxy)propyl]-2-(methoxymethyl)benzimidazole
CID 16996898
1-[2-(2,5-dimethylphenoxy)ethyl]benzotriazole
CID 6490952
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-[4-(2,3-dimethylphenoxy)butyl]-2-methylbenzimidazole
CID 16995249
1-(3-chloropropyl)benzotriazole
CID 5243938
1-tridecylbenzotriazole
CID 21059042
1-[2-(2,3-dimethylphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000504
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
4-(benzotriazol-1-yl)butyl acetate
CID 3611762

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole?
The IUPAC name of 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole (CID 2987716) is 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole.
What is the SMILES notation for 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole?
The canonical SMILES for 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole is Cc1cccc(OCCCn2nnc3ccccc32)c1C.
What is the InChIKey of 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole?
The InChIKey is GXEDXHMZMBOFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-7-5-10-17(14(13)2)21-12-6-11-20-16-9-4-3-8-15(16)18-19-20/h3-5,7-10H,6,11-12H2,1-2H3.
What are the key properties of 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole?
1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole has a molecular weight of 281.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole is sourced from PubChem (CID 2987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).