1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole

C20H25N3O2 — CID 10497309

IUPAC1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
SMILESCCOC(CC(c1cccc(C)c1)n1nnc2ccccc21)OCC
InChIInChI=1S/C20H25N3O2/c1-4-24-20(25-5-2)14-19(16-10-8-9-15(3)13-16)23-18-12-7-6-11-17(18)21-22-23/h6-13,19-20H,4-5,14H2,1-3H3
InChIKeyUYGMYLMGIGLSHH-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.12
Rot. Bonds8

About 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole

1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole (PubChem CID 10497309) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole.

Molecular Properties

Compound Name1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
PubChem CID10497309
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
SMILESCCOC(CC(c1cccc(C)c1)n1nnc2ccccc21)OCC
InChIInChI=1S/C20H25N3O2/c1-4-24-20(25-5-2)14-19(16-10-8-9-15(3)13-16)23-18-12-7-6-11-17(18)21-22-23/h6-13,19-20H,4-5,14H2,1-3H3
InChIKeyUYGMYLMGIGLSHH-UHFFFAOYSA-N
XLogP4.12
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
CID 3174355
2-(6-methylbenzotriazol-1-yl)-2-phenylethanamine
CID 134208512
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
CID 3794280
1-[(R)-[(2R)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
CID 42615822
1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
CID 101101457
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole
CID 3702071

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole?
The IUPAC name of 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole (CID 10497309) is 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole.
What is the SMILES notation for 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole?
The canonical SMILES for 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole is CCOC(CC(c1cccc(C)c1)n1nnc2ccccc21)OCC.
What is the InChIKey of 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole?
The InChIKey is UYGMYLMGIGLSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-4-24-20(25-5-2)14-19(16-10-8-9-15(3)13-16)23-18-12-7-6-11-17(18)21-22-23/h6-13,19-20H,4-5,14H2,1-3H3.
What are the key properties of 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole?
1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole has a molecular weight of 339.44 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole is sourced from PubChem (CID 10497309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).