2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine

C16H22BrN3O — CID 115962732

IUPAC2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine
SMILESCCc1cc(COc2c(C)cc(Br)cc2CCN)n(C)n1
InChIInChI=1S/C16H22BrN3O/c1-4-14-9-15(20(3)19-14)10-21-16-11(2)7-13(17)8-12(16)5-6-18/h7-9H,4-6,10,18H2,1-3H3
InChIKeyPEOYGMNJYDHECB-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.13
Rot. Bonds6

About 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine

2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine (PubChem CID 115962732) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine
PubChem CID115962732
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine
SMILESCCc1cc(COc2c(C)cc(Br)cc2CCN)n(C)n1
InChIInChI=1S/C16H22BrN3O/c1-4-14-9-15(20(3)19-14)10-21-16-11(2)7-13(17)8-12(16)5-6-18/h7-9H,4-6,10,18H2,1-3H3
InChIKeyPEOYGMNJYDHECB-UHFFFAOYSA-N
XLogP3.13
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylbenzaldehyde
CID 115961904
[5-bromo-2-[(1,3-diethylpyrazol-5-yl)methoxy]-3-methylphenyl]methanol
CID 115962171
5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-ethyl-1-methylpyrazole
CID 112613264
2-[5-bromo-3-methyl-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 115962723
2-[5-bromo-2-[(3,4-dimethylphenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962661
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962640
2-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanamine
CID 112621531
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115962621
2-[5-bromo-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-methylphenyl]ethanamine
CID 115962620
[5-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-methylphenyl]methanamine
CID 112619707
2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
CID 115962742

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine?
The IUPAC name of 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine (CID 115962732) is 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine is CCc1cc(COc2c(C)cc(Br)cc2CCN)n(C)n1.
What is the InChIKey of 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine?
The InChIKey is PEOYGMNJYDHECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-14-9-15(20(3)19-14)10-21-16-11(2)7-13(17)8-12(16)5-6-18/h7-9H,4-6,10,18H2,1-3H3.
What are the key properties of 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine?
2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine has a molecular weight of 352.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylphenyl]ethanamine is sourced from PubChem (CID 115962732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).