3-azido-1-(4-hexoxyphenyl)propane-1,2-diol

C15H23N3O3 — CID 170827229

IUPAC3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
SMILESCCCCCCOc1ccc(C(O)C(O)CN=[N+]=[N-])cc1
InChIInChI=1S/C15H23N3O3/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)15(20)14(19)11-17-18-16/h6-9,14-15,19-20H,2-5,10-11H2,1H3
InChIKeyWYXRXHCTTIJBHL-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.35
Rot. Bonds10

About 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol

3-azido-1-(4-hexoxyphenyl)propane-1,2-diol (PubChem CID 170827229) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
PubChem CID170827229
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
SMILESCCCCCCOc1ccc(C(O)C(O)CN=[N+]=[N-])cc1
InChIInChI=1S/C15H23N3O3/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)15(20)14(19)11-17-18-16/h6-9,14-15,19-20H,2-5,10-11H2,1H3
InChIKeyWYXRXHCTTIJBHL-UHFFFAOYSA-N
XLogP3.35
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
CID 171863238
bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide
CID 170831241
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
2-bromo-1-(4-octoxyphenyl)ethanol
CID 118331988
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol (CID 170827229) is 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol is CCCCCCOc1ccc(C(O)C(O)CN=[N+]=[N-])cc1.
What is the InChIKey of 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol?
The InChIKey is WYXRXHCTTIJBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)15(20)14(19)11-17-18-16/h6-9,14-15,19-20H,2-5,10-11H2,1H3.
What are the key properties of 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol?
3-azido-1-(4-hexoxyphenyl)propane-1,2-diol has a molecular weight of 293.37 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(4-hexoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 170827229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).