4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine

C12H18N6O — CID 64605125

IUPAC4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine
SMILESCOCCC(C)n1nnnc1-c1ccc(N)cc1N
InChIInChI=1S/C12H18N6O/c1-8(5-6-19-2)18-12(15-16-17-18)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3
InChIKeyZUQKTDABZDWJGO-UHFFFAOYSA-N
MW262.32 g/mol
LogP1.10
Rot. Bonds5

About 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine

4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine (PubChem CID 64605125) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine
PubChem CID64605125
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine
SMILESCOCCC(C)n1nnnc1-c1ccc(N)cc1N
InChIInChI=1S/C12H18N6O/c1-8(5-6-19-2)18-12(15-16-17-18)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3
InChIKeyZUQKTDABZDWJGO-UHFFFAOYSA-N
XLogP1.10
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine (CID 64605125) is 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine is COCCC(C)n1nnnc1-c1ccc(N)cc1N.
What is the InChIKey of 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine?
The InChIKey is ZUQKTDABZDWJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-8(5-6-19-2)18-12(15-16-17-18)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3.
What are the key properties of 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine?
4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine has a molecular weight of 262.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 64605125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).