4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine

C15H16N4O — CID 62003379

IUPAC4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCCN(c1ccc(C)cc1)c1ccc(N)c2nonc12
InChIInChI=1S/C15H16N4O/c1-3-19(11-6-4-10(2)5-7-11)13-9-8-12(16)14-15(13)18-20-17-14/h4-9H,3,16H2,1-2H3
InChIKeyGDPRTEOXEGPGCH-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.27
Rot. Bonds3

About 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 62003379) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID62003379
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCCN(c1ccc(C)cc1)c1ccc(N)c2nonc12
InChIInChI=1S/C15H16N4O/c1-3-19(11-6-4-10(2)5-7-11)13-9-8-12(16)14-15(13)18-20-17-14/h4-9H,3,16H2,1-2H3
InChIKeyGDPRTEOXEGPGCH-UHFFFAOYSA-N
XLogP3.27
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-butan-2-yl-4-N-ethyl-2,1,3-benzoxadiazole-4,7-diamine
CID 43518614
3-N-ethyl-2-methyl-3-N-(4-methylphenyl)benzene-1,3-diamine
CID 63062743
1-N-ethyl-2-methyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 62003547
2,1,3-benzoxadiazole-4,7-diamine
CID 591590
6-chloro-2-N-ethyl-2-N-(4-methylphenyl)pyridine-2,3-diamine
CID 115474047
4-amino-3-(N-ethyl-4-methylanilino)benzenesulfonamide
CID 82900395
2-(2-aminopropyl)-N-ethyl-N-(4-methylphenyl)aniline
CID 63816327
2-N-ethyl-4-fluoro-5-iodo-2-N-(4-methylphenyl)benzene-1,2-diamine
CID 66099523
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-(4-methylphenyl)aniline
CID 63368905
2-amino-5-(N-ethyl-4-methylanilino)benzonitrile
CID 115499366
2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
CID 83207079
4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
CID 43568877

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 62003379) is 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine is CCN(c1ccc(C)cc1)c1ccc(N)c2nonc12.
What is the InChIKey of 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is GDPRTEOXEGPGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-3-19(11-6-4-10(2)5-7-11)13-9-8-12(16)14-15(13)18-20-17-14/h4-9H,3,16H2,1-2H3.
What are the key properties of 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 268.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(4-methylphenyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 62003379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).