1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C14H14N4O — CID 748541

IUPAC1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2cccc3nonc23)cc1
InChIInChI=1S/C14H14N4O/c1-18(2)11-8-6-10(7-9-11)15-12-4-3-5-13-14(12)17-19-16-13/h3-9,15H,1-2H3
InChIKeyQZVOYJMNWPZFEC-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.03
Rot. Bonds3

About 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 748541) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID748541
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2cccc3nonc23)cc1
InChIInChI=1S/C14H14N4O/c1-18(2)11-8-6-10(7-9-11)15-12-4-3-5-13-14(12)17-19-16-13/h3-9,15H,1-2H3
InChIKeyQZVOYJMNWPZFEC-UHFFFAOYSA-N
XLogP3.03
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-Chloro-5-Fluorophenyl)-4-Nitro-2,1,3-Benzoxadiazol-5-Amine
CID 70697712
4-(4-Methyl-1-piperazinyl)-7-nitro-2,1,3-benzoxadiazole 3-oxide
CID 42640
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
N-methyl-7-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
CID 2939673
7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
2-{4-[(Methylethyl)amino]phenyl}-2-hydrobenzotriazol-1-ol
CID 727193
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
1-Phenyl-1H-benzo[d][1,2,3]triazol-5-amine
CID 231705
5-Nitro-1-phenyl-1H-benzotriazole
CID 259995
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 748541) is 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2cccc3nonc23)cc1.
What is the InChIKey of 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is QZVOYJMNWPZFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-18(2)11-8-6-10(7-9-11)15-12-4-3-5-13-14(12)17-19-16-13/h3-9,15H,1-2H3.
What are the key properties of 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 254.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,1,3-benzoxadiazol-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 748541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).