1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride

C16H18ClN3O — CID 23724434

IUPAC1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride
SMILESCc1cccc(C)c1OCCn1nnc2ccccc21.Cl
InChIInChI=1S/C16H17N3O.ClH/c1-12-6-5-7-13(2)16(12)20-11-10-19-15-9-4-3-8-14(15)17-18-19;/h3-9H,10-11H2,1-2H3;1H
InChIKeyRNXRHVXVFCIEEQ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride

1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride (PubChem CID 23724434) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride
PubChem CID23724434
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride
SMILESCc1cccc(C)c1OCCn1nnc2ccccc21.Cl
InChIInChI=1S/C16H17N3O.ClH/c1-12-6-5-7-13(2)16(12)20-11-10-19-15-9-4-3-8-14(15)17-18-19;/h3-9H,10-11H2,1-2H3;1H
InChIKeyRNXRHVXVFCIEEQ-UHFFFAOYSA-N
XLogP3.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-Dimethylphenoxy)ethyl]benzotriazole
CID 2986045
1-[2-(2-methoxyphenoxy)ethyl]-1H-benzotriazole
CID 2986283
1-[2-(4-Allyl-2-methoxy-phenoxy)-ethyl]-1H-benzotriazole
CID 2987517
1-[2-(2,5-dimethylphenoxy)ethyl]-1H-benzotriazole
CID 6490952
1-[2-(2-ethoxyphenoxy)ethyl]-1H-1,2,3-benzotriazole
CID 803394
2-[2-(2,4-dimethylphenoxy)ethyl]-2H-1,2,3-benzotriazole
CID 803812
1-(1-Benzotriazolyl)-3-(2-methylphenoxy)-2-propanol
CID 3133140
1-Benzotriazol-1-yl-3-(4-octylphenoxy)propan-2-one
CID 46230537
1-(Benzotriazol-1-yl)-3-(4-phenylphenoxy)propan-2-one
CID 132819847
1-(Benzotriazol-1-yl)-3-(4-phenylphenoxy)butan-2-one
CID 132819854
3-(Benzotriazol-1-yl)-1-(4-phenylphenoxy)butan-2-one
CID 134155970
N-(3-methylbenzotriazol-5-yl)-2-(2-methylphenoxy)acetamide
CID 155538860

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride (CID 23724434) is 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride is Cc1cccc(C)c1OCCn1nnc2ccccc21.Cl.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride?
The InChIKey is RNXRHVXVFCIEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O.ClH/c1-12-6-5-7-13(2)16(12)20-11-10-19-15-9-4-3-8-14(15)17-18-19;/h3-9H,10-11H2,1-2H3;1H.
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride?
1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole;hydrochloride is sourced from PubChem (CID 23724434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).