4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine

C12H16N4O — CID 62862167

IUPAC4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN(CC1CCC1)c1ccc(N)c2nonc12
InChIInChI=1S/C12H16N4O/c1-16(7-8-3-2-4-8)10-6-5-9(13)11-12(10)15-17-14-11/h5-6,8H,2-4,7,13H2,1H3
InChIKeyARZHDLTVLTYGKW-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.04
Rot. Bonds3

About 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine

4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 62862167) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID62862167
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN(CC1CCC1)c1ccc(N)c2nonc12
InChIInChI=1S/C12H16N4O/c1-16(7-8-3-2-4-8)10-6-5-9(13)11-12(10)15-17-14-11/h5-6,8H,2-4,7,13H2,1H3
InChIKeyARZHDLTVLTYGKW-UHFFFAOYSA-N
XLogP2.04
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.04
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-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine (CID 62862167) is 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine is CN(CC1CCC1)c1ccc(N)c2nonc12.
What is the InChIKey of 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is ARZHDLTVLTYGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-16(7-8-3-2-4-8)10-6-5-9(13)11-12(10)15-17-14-11/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 232.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 62862167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).