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

C15H19N3O3 — CID 106395340

IUPAC4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCCc1ncon1
InChIInChI=1S/C15H19N3O3/c1-11(16-7-6-15-17-9-21-18-15)2-3-12-4-5-13-14(8-12)20-10-19-13/h4-5,8-9,11,16H,2-3,6-7,10H2,1H3
InChIKeyZBTWODVZSNZJFA-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.95
Rot. Bonds7

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

4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine (PubChem CID 106395340) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
PubChem CID106395340
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCCc1ncon1
InChIInChI=1S/C15H19N3O3/c1-11(16-7-6-15-17-9-21-18-15)2-3-12-4-5-13-14(8-12)20-10-19-13/h4-5,8-9,11,16H,2-3,6-7,10H2,1H3
InChIKeyZBTWODVZSNZJFA-UHFFFAOYSA-N
XLogP1.95
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
4-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butan-2-amine
CID 103275459
4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
CID 119164824
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106393940
N'-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119164692

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine (CID 106395340) is 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine is CC(CCc1ccc2c(c1)OCO2)NCCc1ncon1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine?
The InChIKey is ZBTWODVZSNZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(16-7-6-15-17-9-21-18-15)2-3-12-4-5-13-14(8-12)20-10-19-13/h4-5,8-9,11,16H,2-3,6-7,10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 1.95, 7 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)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine is sourced from PubChem (CID 106395340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).