4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine

C15H19N3O3 — CID 43559384

IUPAC4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine
SMILESCCc1nc(C(C)(N)CCc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C15H19N3O3/c1-3-13-17-14(18-21-13)15(2,16)7-6-10-4-5-11-12(8-10)20-9-19-11/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyUYICCPPDEDLFJY-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.17
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine

4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine (PubChem CID 43559384) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine
PubChem CID43559384
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine
SMILESCCc1nc(C(C)(N)CCc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C15H19N3O3/c1-3-13-17-14(18-21-13)15(2,16)7-6-10-4-5-11-12(8-10)20-9-19-11/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyUYICCPPDEDLFJY-UHFFFAOYSA-N
XLogP2.17
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
CID 65386040
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97124395
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
4-(4-methoxyphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)butan-2-amine
CID 54877906
4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
CID 116641320
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine (CID 43559384) is 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine is CCc1nc(C(C)(N)CCc2ccc3c(c2)OCO3)no1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine?
The InChIKey is UYICCPPDEDLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-13-17-14(18-21-13)15(2,16)7-6-10-4-5-11-12(8-10)20-9-19-11/h4-5,8H,3,6-7,9,16H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine?
4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)butan-2-amine is sourced from PubChem (CID 43559384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).