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

C14H18BrN3O — CID 54924642

IUPACN-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H18BrN3O/c1-3-10(2)16-9-14-17-13(18-19-14)8-11-5-4-6-12(15)7-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyDMCDEMIWRXYIJB-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.31
Rot. Bonds6

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

N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (PubChem CID 54924642) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
PubChem CID54924642
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H18BrN3O/c1-3-10(2)16-9-14-17-13(18-19-14)8-11-5-4-6-12(15)7-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyDMCDEMIWRXYIJB-UHFFFAOYSA-N
XLogP3.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]butan-2-amine
CID 4717076
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046
N-[1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63349047
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63349091
N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
CID 17291404
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 62595611
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 91644382
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutan-2-amine
CID 43663072
2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119913158
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (CID 54924642) is N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The InChIKey is DMCDEMIWRXYIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-10(2)16-9-14-17-13(18-19-14)8-11-5-4-6-12(15)7-11/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine has a molecular weight of 324.22 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 54924642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).