(E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine

C8H12ClN3O — CID 106399894

IUPAC(E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine
SMILESClC/C=C/CNCCc1ncno1
InChIInChI=1S/C8H12ClN3O/c9-4-1-2-5-10-6-3-8-11-7-12-13-8/h1-2,7,10H,3-6H2/b2-1+
InChIKeyKYMHGZIKBPDUEW-OWOJBTEDSA-N
MW201.66 g/mol
LogP1.00
Rot. Bonds6

About (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine

(E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine (PubChem CID 106399894) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine
PubChem CID106399894
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name(E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine
SMILESClC/C=C/CNCCc1ncno1
InChIInChI=1S/C8H12ClN3O/c9-4-1-2-5-10-6-3-8-11-7-12-13-8/h1-2,7,10H,3-6H2/b2-1+
InChIKeyKYMHGZIKBPDUEW-OWOJBTEDSA-N
XLogP1.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]acetonitrile
CID 106399744
2-(1,2,4-oxadiazol-5-yl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 106395144
2-ethyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butan-1-amine
CID 103838479
2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine
CID 106399887
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]cyclobutanamine
CID 106394778
4,4,4-trifluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butan-1-amine
CID 106399868
3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propane-1,2-diol
CID 106399669
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-pyridin-2-ylethanamine
CID 106400344
2-(1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 103744486
4-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butan-1-amine
CID 106399897
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]cyclododecanamine
CID 106394531
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103872079

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine (CID 106399894) is (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine is ClC/C=C/CNCCc1ncno1.
What is the InChIKey of (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine?
The InChIKey is KYMHGZIKBPDUEW-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12ClN3O/c9-4-1-2-5-10-6-3-8-11-7-12-13-8/h1-2,7,10H,3-6H2/b2-1+.
What are the key properties of (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine has a molecular weight of 201.66 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 106399894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).