N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

C12H13Br2N3O2 — CID 103744723

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESCOc1c(Br)cc(CNCCc2ncno2)cc1Br
InChIInChI=1S/C12H13Br2N3O2/c1-18-12-9(13)4-8(5-10(12)14)6-15-3-2-11-16-7-17-19-11/h4-5,7,15H,2-3,6H2,1H3
InChIKeyFNFLOYFVVDFBSY-UHFFFAOYSA-N
MW391.06 g/mol
LogP2.94
Rot. Bonds6

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103744723) has the molecular formula C12H13Br2N3O2 and a molecular weight of 391.06 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103744723
Molecular FormulaC12H13Br2N3O2
Molecular Weight391.06 g/mol
Exact Mass388.94
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESCOc1c(Br)cc(CNCCc2ncno2)cc1Br
InChIInChI=1S/C12H13Br2N3O2/c1-18-12-9(13)4-8(5-10(12)14)6-15-3-2-11-16-7-17-19-11/h4-5,7,15H,2-3,6H2,1H3
InChIKeyFNFLOYFVVDFBSY-UHFFFAOYSA-N
XLogP2.94
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106400076
N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744517
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585
3-methoxy-3-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butan-1-amine
CID 106394350
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103872079
N-[(2-methoxy-3-pyridinyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106400363
(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 113236618
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106399512
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744520
N-[(2-methylquinolin-6-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 102609729
N-[(3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744689

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (CID 103744723) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is COc1c(Br)cc(CNCCc2ncno2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is FNFLOYFVVDFBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2/c1-18-12-9(13)4-8(5-10(12)14)6-15-3-2-11-16-7-17-19-11/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 391.06 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103744723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).