1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol

C13H20N4O2 — CID 170826678

IUPAC1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
SMILESCC(C)(C)c1ccc(N)c(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)8-4-5-10(14)9(6-8)12(19)11(18)7-16-17-15/h4-6,11-12,18-19H,7,14H2,1-3H3
InChIKeyZJUTYKPLJVHRQB-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.27
Rot. Bonds4

About 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol

1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol (PubChem CID 170826678) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
PubChem CID170826678
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
SMILESCC(C)(C)c1ccc(N)c(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)8-4-5-10(14)9(6-8)12(19)11(18)7-16-17-15/h4-6,11-12,18-19H,7,14H2,1-3H3
InChIKeyZJUTYKPLJVHRQB-UHFFFAOYSA-N
XLogP2.27
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-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

1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
CID 171898039
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol
CID 170826101
1-(5-amino-2-methyl-3-pyridinyl)-3-azidopropane-1,2-diol
CID 170825677
3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170826888
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
3-azido-1-(2,6-dimethyl-3-pyridinyl)propane-1,2-diol
CID 170825757
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 170826695

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol?
The IUPAC name of 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol (CID 170826678) is 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol.
What is the SMILES notation for 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol?
The canonical SMILES for 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol is CC(C)(C)c1ccc(N)c(C(O)C(O)CN=[N+]=[N-])c1.
What is the InChIKey of 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol?
The InChIKey is ZJUTYKPLJVHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,3)8-4-5-10(14)9(6-8)12(19)11(18)7-16-17-15/h4-6,11-12,18-19H,7,14H2,1-3H3.
What are the key properties of 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol?
1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol has a molecular weight of 264.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol is sourced from PubChem (CID 170826678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).