1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole

C21H35N3O — CID 170207397

IUPAC1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole
SMILESCCC(CC(C)C)(CC(OC)n1nnc2ccccc21)C(C)C(C)C
InChIInChI=1S/C21H35N3O/c1-8-21(13-15(2)3,17(6)16(4)5)14-20(25-7)24-19-12-10-9-11-18(19)22-23-24/h9-12,15-17,20H,8,13-14H2,1-7H3
InChIKeyBLXVOMBTDXMOGI-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.70
Rot. Bonds9

About 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole

1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole (PubChem CID 170207397) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole.

Molecular Properties

Compound Name1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole
PubChem CID170207397
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole
SMILESCCC(CC(C)C)(CC(OC)n1nnc2ccccc21)C(C)C(C)C
InChIInChI=1S/C21H35N3O/c1-8-21(13-15(2)3,17(6)16(4)5)14-20(25-7)24-19-12-10-9-11-18(19)22-23-24/h9-12,15-17,20H,8,13-14H2,1-7H3
InChIKeyBLXVOMBTDXMOGI-UHFFFAOYSA-N
XLogP5.70
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
[benzotriazol-1-yl(methoxy)methyl]-trimethylsilane
CID 3780985
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
1-[1-(2-ethylphenoxy)butyl]benzotriazole
CID 10803833
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
CID 3697894
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
1-[1-(2,2-dimethylpropoxy)-2,2-dimethylpropyl]benzotriazole
CID 3838668

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole?
The IUPAC name of 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole (CID 170207397) is 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole.
What is the SMILES notation for 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole?
The canonical SMILES for 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole is CCC(CC(C)C)(CC(OC)n1nnc2ccccc21)C(C)C(C)C.
What is the InChIKey of 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole?
The InChIKey is BLXVOMBTDXMOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-8-21(13-15(2)3,17(6)16(4)5)14-20(25-7)24-19-12-10-9-11-18(19)22-23-24/h9-12,15-17,20H,8,13-14H2,1-7H3.
What are the key properties of 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole?
1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole has a molecular weight of 345.53 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-1-methoxy-4,5-dimethyl-3-(2-methylpropyl)hexyl]benzotriazole is sourced from PubChem (CID 170207397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).