4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine

C12H16N4O3 — CID 106393136

IUPAC4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2noc(C)n2)cc1OC
InChIInChI=1S/C12H16N4O3/c1-7-15-12(16-19-7)6-14-9-5-11(18-3)10(17-2)4-8(9)13/h4-5,14H,6,13H2,1-3H3
InChIKeyYVIPXEAZPQTHAV-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.59
Rot. Bonds5

About 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine

4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 106393136) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine
PubChem CID106393136
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2noc(C)n2)cc1OC
InChIInChI=1S/C12H16N4O3/c1-7-15-12(16-19-7)6-14-9-5-11(18-3)10(17-2)4-8(9)13/h4-5,14H,6,13H2,1-3H3
InChIKeyYVIPXEAZPQTHAV-UHFFFAOYSA-N
XLogP1.59
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-methoxy-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,4-diamine
CID 106393186
4-chloro-2-methoxy-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741991
2-fluoro-5-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103883383
3-amino-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzamide
CID 106392912
2,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741958
4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidine-4,5-diamine
CID 106392946
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407262
2,6-dichloro-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,4-diamine
CID 114182998
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
3,5-dichloro-6-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2,6-diamine
CID 106411585
2,4-dibromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746510

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine (CID 106393136) is 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine is COc1cc(N)c(NCc2noc(C)n2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is YVIPXEAZPQTHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7-15-12(16-19-7)6-14-9-5-11(18-3)10(17-2)4-8(9)13/h4-5,14H,6,13H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine?
4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 264.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 106393136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).