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

C12H15BrN6O2 — CID 2219086

IUPAC1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
SMILESC=CCOc1c(Br)cc(CNn2nnnc2N)cc1OC
InChIInChI=1S/C12H15BrN6O2/c1-3-4-21-11-9(13)5-8(6-10(11)20-2)7-15-19-12(14)16-17-18-19/h3,5-6,15H,1,4,7H2,2H3,(H2,14,16,18)
InChIKeyLTXYCRANLPYGGQ-UHFFFAOYSA-N
MW355.20 g/mol
LogP1.33
Rot. Bonds7

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

1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine (PubChem CID 2219086) has the molecular formula C12H15BrN6O2 and a molecular weight of 355.20 g/mol. Its IUPAC name is 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
PubChem CID2219086
Molecular FormulaC12H15BrN6O2
Molecular Weight355.20 g/mol
Exact Mass354.04
IUPAC Name1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
SMILESC=CCOc1c(Br)cc(CNn2nnnc2N)cc1OC
InChIInChI=1S/C12H15BrN6O2/c1-3-4-21-11-9(13)5-8(6-10(11)20-2)7-15-19-12(14)16-17-18-19/h3,5-6,15H,1,4,7H2,2H3,(H2,14,16,18)
InChIKeyLTXYCRANLPYGGQ-UHFFFAOYSA-N
XLogP1.33
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-{[4-(allyloxy)-3-bromo-5-ethoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 3439457
4-{[4-(allyloxy)-3-bromo-5-methoxybenzyl]amino}-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2213898
N~1~-[4-(allyloxy)-3-bromo-5-ethoxybenzyl]-1H-tetrazole-1,5-diamine
CID 2301774
N*1*-(2-Allyloxy-3-methoxy-benzyl)-tetrazole-1,5-diamine
CID 3155255
4-{[4-(allyloxy)-3-bromo-5-methoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2215689
2-(4-{[(5-amino-1H-tetrazol-1-yl)amino]methyl}-2-bromo-6-methoxyphenoxy)-N-(tert-butyl)acetamide
CID 1017340
N~1~-{3-bromo-4-[(2,6-dichlorobenzyl)oxy]-5-methoxybenzyl}-1H-tetrazole-1,5-diamine
CID 1288986
4-({3-bromo-4-[(2-fluorobenzyl)oxy]-5-methoxybenzyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2215147
N~1~-[4-(allyloxy)-3-bromo-5-methoxybenzylidene]-1H-tetraazole-1,5-diamine
CID 6068593
N-{3-bromo-5-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-2H-tetrazol-5-amine
CID 16069852
2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide
CID 1017575
N-(5-amino-1H-tetraazol-1-yl)-N-{[3-bromo-4-{[(2,4-dichlorophenyl)methyl]oxy}-5-(methyloxy)phenyl]methyl}amine
CID 1227064

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The IUPAC name of 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine (CID 2219086) is 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine.
What is the SMILES notation for 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The canonical SMILES for 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine is C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OC.
What is the InChIKey of 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The InChIKey is LTXYCRANLPYGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O2/c1-3-4-21-11-9(13)5-8(6-10(11)20-2)7-15-19-12(14)16-17-18-19/h3,5-6,15H,1,4,7H2,2H3,(H2,14,16,18).
What are the key properties of 1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
1-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine has a molecular weight of 355.20 g/mol, XLogP of 1.33, 7 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-methoxy-4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine is sourced from PubChem (CID 2219086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).