1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine

C13H17BrN6O2 — CID 2301774

IUPAC1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
SMILESC=CCOc1c(Br)cc(CNn2nnnc2N)cc1OCC
InChIInChI=1S/C13H17BrN6O2/c1-3-5-22-12-10(14)6-9(7-11(12)21-4-2)8-16-20-13(15)17-18-19-20/h3,6-7,16H,1,4-5,8H2,2H3,(H2,15,17,19)
InChIKeyOVOXVZUSFCTVLM-UHFFFAOYSA-N
MW369.22 g/mol
LogP1.73
Rot. Bonds8

About 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine

1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine (PubChem CID 2301774) has the molecular formula C13H17BrN6O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
PubChem CID2301774
Molecular FormulaC13H17BrN6O2
Molecular Weight369.22 g/mol
Exact Mass368.06
IUPAC Name1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
SMILESC=CCOc1c(Br)cc(CNn2nnnc2N)cc1OCC
InChIInChI=1S/C13H17BrN6O2/c1-3-5-22-12-10(14)6-9(7-11(12)21-4-2)8-16-20-13(15)17-18-19-20/h3,6-7,16H,1,4-5,8H2,2H3,(H2,15,17,19)
InChIKeyOVOXVZUSFCTVLM-UHFFFAOYSA-N
XLogP1.73
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The IUPAC name of 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine (CID 2301774) is 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine.
What is the SMILES notation for 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The canonical SMILES for 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine is C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OCC.
What is the InChIKey of 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The InChIKey is OVOXVZUSFCTVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O2/c1-3-5-22-12-10(14)6-9(7-11(12)21-4-2)8-16-20-13(15)17-18-19-20/h3,6-7,16H,1,4-5,8H2,2H3,(H2,15,17,19).
What are the key properties of 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine has a molecular weight of 369.22 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine is sourced from PubChem (CID 2301774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).