4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol

C13H19N3O2 — CID 171879302

IUPAC4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
SMILESCC(C)c1ccccc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C13H19N3O2/c1-9(2)10-5-3-4-6-11(10)13(18)12(17)7-8-15-16-14/h3-6,9,12-13,17-18H,7-8H2,1-2H3
InChIKeyWPAWRYTZPBAMEY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.90
Rot. Bonds6

About 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol

4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol (PubChem CID 171879302) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
PubChem CID171879302
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
SMILESCC(C)c1ccccc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C13H19N3O2/c1-9(2)10-5-3-4-6-11(10)13(18)12(17)7-8-15-16-14/h3-6,9,12-13,17-18H,7-8H2,1-2H3
InChIKeyWPAWRYTZPBAMEY-UHFFFAOYSA-N
XLogP2.90
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
4-azido-1-isoquinolin-4-ylbutane-1,2-diol
CID 171879688
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
CID 171859819
4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171879660
4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
CID 171878862
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
4-azido-1-(2-fluoro-3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880561
4-azido-1-(2-hydroxy-5-methoxyphenyl)butane-1,2-diol
CID 171879327
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol (CID 171879302) is 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol is CC(C)c1ccccc1C(O)C(O)CCN=[N+]=[N-].
What is the InChIKey of 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol?
The InChIKey is WPAWRYTZPBAMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(2)10-5-3-4-6-11(10)13(18)12(17)7-8-15-16-14/h3-6,9,12-13,17-18H,7-8H2,1-2H3.
What are the key properties of 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol?
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol has a molecular weight of 249.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol is sourced from PubChem (CID 171879302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).