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

C10H11ClN4O — CID 106394049

IUPAC2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine
SMILESNc1ccc(NCCc2ncon2)c(Cl)c1
InChIInChI=1S/C10H11ClN4O/c11-8-5-7(12)1-2-9(8)13-4-3-10-14-6-16-15-10/h1-2,5-6,13H,3-4,12H2
InChIKeyHYUBUBPIRWFGFR-UHFFFAOYSA-N
MW238.68 g/mol
LogP1.96
Rot. Bonds4

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

2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine (PubChem CID 106394049) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine
PubChem CID106394049
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine
SMILESNc1ccc(NCCc2ncon2)c(Cl)c1
InChIInChI=1S/C10H11ClN4O/c11-8-5-7(12)1-2-9(8)13-4-3-10-14-6-16-15-10/h1-2,5-6,13H,3-4,12H2
InChIKeyHYUBUBPIRWFGFR-UHFFFAOYSA-N
XLogP1.96
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 51.96
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

4-iodo-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106393935
4-amino-N-ethyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106394006
2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 106394010
3,5-difluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394020
3-fluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394045
5-amino-2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392465
4-fluoro-5-iodo-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394130
2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 106404686
2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
3-bromo-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridine-2,5-diamine
CID 106394058
4-amino-N-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106393963
3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine (CID 106394049) is 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine is Nc1ccc(NCCc2ncon2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine?
The InChIKey is HYUBUBPIRWFGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c11-8-5-7(12)1-2-9(8)13-4-3-10-14-6-16-15-10/h1-2,5-6,13H,3-4,12H2.
What are the key properties of 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine?
2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine has a molecular weight of 238.68 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 106394049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).