[5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine

C12H14BrN3O2 — CID 112619895

IUPAC[5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine
SMILESCc1cc(Br)cc(CN)c1OCc1nonc1C
InChIInChI=1S/C12H14BrN3O2/c1-7-3-10(13)4-9(5-14)12(7)17-6-11-8(2)15-18-16-11/h3-4H,5-6,14H2,1-2H3
InChIKeyOVJLVXDPAFINGC-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.49
Rot. Bonds4

About [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine

[5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine (PubChem CID 112619895) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine
PubChem CID112619895
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name[5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine
SMILESCc1cc(Br)cc(CN)c1OCc1nonc1C
InChIInChI=1S/C12H14BrN3O2/c1-7-3-10(13)4-9(5-14)12(7)17-6-11-8(2)15-18-16-11/h3-4H,5-6,14H2,1-2H3
InChIKeyOVJLVXDPAFINGC-UHFFFAOYSA-N
XLogP2.49
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]-3-methylphenyl]methanamine
CID 112619743
[5-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-methylphenyl]methanamine
CID 112619707
[5-bromo-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-methylphenyl]methanamine
CID 112619754
2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107739556
[5-bromo-3-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 115960864
[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 112619888
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
[5-bromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]methanamine
CID 115960875
[5-bromo-2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-methylphenyl]methanamine
CID 112619709
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 115960853

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine?
The IUPAC name of [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine (CID 112619895) is [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine is Cc1cc(Br)cc(CN)c1OCc1nonc1C.
What is the InChIKey of [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine?
The InChIKey is OVJLVXDPAFINGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7-3-10(13)4-9(5-14)12(7)17-6-11-8(2)15-18-16-11/h3-4H,5-6,14H2,1-2H3.
What are the key properties of [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine?
[5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine has a molecular weight of 312.17 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 112619895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).