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

C11H14N4O — CID 106394127

IUPAC4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
SMILESCc1ccc(NCCc2ncon2)cc1N
InChIInChI=1S/C11H14N4O/c1-8-2-3-9(6-10(8)12)13-5-4-11-14-7-16-15-11/h2-3,6-7,13H,4-5,12H2,1H3
InChIKeyBNSKKAFCFHEYDT-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.61
Rot. Bonds4

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

4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine (PubChem CID 106394127) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
PubChem CID106394127
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
SMILESCc1ccc(NCCc2ncon2)cc1N
InChIInChI=1S/C11H14N4O/c1-8-2-3-9(6-10(8)12)13-5-4-11-14-7-16-15-11/h2-3,6-7,13H,4-5,12H2,1H3
InChIKeyBNSKKAFCFHEYDT-UHFFFAOYSA-N
XLogP1.61
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-4-amine
CID 106404416
2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 114184042
2-methyl-4-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,4-diamine
CID 106393331
4-methyl-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridine-2,3-diamine
CID 106394129
2-fluoro-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114183799
4-iodo-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106393935
3,5-difluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394020
6-hydrazinyl-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 106412529
2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine
CID 106394049
4-fluoro-5-iodo-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394130
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
3-fluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394045

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine (CID 106394127) is 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine is Cc1ccc(NCCc2ncon2)cc1N.
What is the InChIKey of 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
The InChIKey is BNSKKAFCFHEYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-8-2-3-9(6-10(8)12)13-5-4-11-14-7-16-15-11/h2-3,6-7,13H,4-5,12H2,1H3.
What are the key properties of 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine has a molecular weight of 218.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 106394127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).