4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine

C15H18BrN3O2 — CID 66246266

IUPAC4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
SMILESCCNC1COCC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H18BrN3O2/c1-2-17-13-9-20-8-12(13)15-18-14(19-21-15)7-10-3-5-11(16)6-4-10/h3-6,12-13,17H,2,7-9H2,1H3
InChIKeyNJSQTFUVELGVED-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.51
Rot. Bonds5

About 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine

4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine (PubChem CID 66246266) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
PubChem CID66246266
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
SMILESCCNC1COCC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H18BrN3O2/c1-2-17-13-9-20-8-12(13)15-18-14(19-21-15)7-10-3-5-11(16)6-4-10/h3-6,12-13,17H,2,7-9H2,1H3
InChIKeyNJSQTFUVELGVED-UHFFFAOYSA-N
XLogP2.51
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191951
N-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66238055
N-ethyl-4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66246672
N-ethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 79953397
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191941
N-ethyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191950
N-ethyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxolan-3-amine
CID 66248052
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
CID 103146456
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 60791718
N-ethyl-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350856
N-ethyl-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66246873
N-ethyl-2-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350199

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
The IUPAC name of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine (CID 66246266) is 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine.
What is the SMILES notation for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
The canonical SMILES for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine is CCNC1COCC1c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
The InChIKey is NJSQTFUVELGVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-17-13-9-20-8-12(13)15-18-14(19-21-15)7-10-3-5-11(16)6-4-10/h3-6,12-13,17H,2,7-9H2,1H3.
What are the key properties of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine has a molecular weight of 352.23 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine is sourced from PubChem (CID 66246266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).