3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol

C12H17N3O3 — CID 170826366

IUPAC3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
SMILESCOc1cc(C)c(C(O)C(O)CN=[N+]=[N-])c(C)c1
InChIInChI=1S/C12H17N3O3/c1-7-4-9(18-3)5-8(2)11(7)12(17)10(16)6-14-15-13/h4-5,10,12,16-17H,6H2,1-3H3
InChIKeyOMQPWDJTBACWFE-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.02
Rot. Bonds5

About 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol

3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol (PubChem CID 170826366) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
PubChem CID170826366
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
SMILESCOc1cc(C)c(C(O)C(O)CN=[N+]=[N-])c(C)c1
InChIInChI=1S/C12H17N3O3/c1-7-4-9(18-3)5-8(2)11(7)12(17)10(16)6-14-15-13/h4-5,10,12,16-17H,6H2,1-3H3
InChIKeyOMQPWDJTBACWFE-UHFFFAOYSA-N
XLogP2.02
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol
CID 171872645
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
3-azido-1-(5-methoxy-3-pyridinyl)propane-1,2-diol
CID 170825798
3-azido-1-(2,3,5,6-tetrafluorophenyl)propane-1,2-diol
CID 170826276
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827268
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
(1S)-2-azido-1-(2,4,6-trimethylphenyl)ethanol
CID 83092486
(1R)-2-azido-1-(2,4,6-trimethylphenyl)ethanol
CID 83093060
1-azido-3-methylpentan-2-ol
CID 116691796
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol (CID 170826366) is 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol is COc1cc(C)c(C(O)C(O)CN=[N+]=[N-])c(C)c1.
What is the InChIKey of 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol?
The InChIKey is OMQPWDJTBACWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-4-9(18-3)5-8(2)11(7)12(17)10(16)6-14-15-13/h4-5,10,12,16-17H,6H2,1-3H3.
What are the key properties of 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol?
3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol has a molecular weight of 251.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol is sourced from PubChem (CID 170826366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).