4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine

C12H18N4O — CID 43518614

IUPAC4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine
SMILESCCC(C)N(CC)c1ccc(N)c2nonc12
InChIInChI=1S/C12H18N4O/c1-4-8(3)16(5-2)10-7-6-9(13)11-12(10)15-17-14-11/h6-8H,4-5,13H2,1-3H3
InChIKeyUXGUCJFEOOUCFW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.43
Rot. Bonds4

About 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine

4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43518614) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43518614
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine
SMILESCCC(C)N(CC)c1ccc(N)c2nonc12
InChIInChI=1S/C12H18N4O/c1-4-8(3)16(5-2)10-7-6-9(13)11-12(10)15-17-14-11/h6-8H,4-5,13H2,1-3H3
InChIKeyUXGUCJFEOOUCFW-UHFFFAOYSA-N
XLogP2.43
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine (CID 43518614) is 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine is CCC(C)N(CC)c1ccc(N)c2nonc12.
What is the InChIKey of 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is UXGUCJFEOOUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-4-8(3)16(5-2)10-7-6-9(13)11-12(10)15-17-14-11/h6-8H,4-5,13H2,1-3H3.
What are the key properties of 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine?
4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 234.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43518614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).