[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine

C13H16BrN3O — CID 102999884

IUPAC[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
SMILESCn1cc(CCOc2ccc(Br)c(CN)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-17-9-10(8-16-17)4-5-18-12-2-3-13(14)11(6-12)7-15/h2-3,6,8-9H,4-5,7,15H2,1H3
InChIKeyQCXUVGKDAALNQH-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.26
Rot. Bonds5

About [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine

[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine (PubChem CID 102999884) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
PubChem CID102999884
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
SMILESCn1cc(CCOc2ccc(Br)c(CN)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-17-9-10(8-16-17)4-5-18-12-2-3-13(14)11(6-12)7-15/h2-3,6,8-9H,4-5,7,15H2,1H3
InChIKeyQCXUVGKDAALNQH-UHFFFAOYSA-N
XLogP2.26
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine
CID 103013194
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012966
2-[4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103844540
trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
CID 103003926
[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 61389688
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
6-bromo-3-[2-(1-methylpyrazol-4-yl)ethoxy]quinoline
CID 136532737
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868
[3,5-dibromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 107739097
6-[2-(1-methylpyrazol-4-yl)ethoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 103749474
N-[[3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999603

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine?
The IUPAC name of [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine (CID 102999884) is [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine.
What is the SMILES notation for [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine?
The canonical SMILES for [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine is Cn1cc(CCOc2ccc(Br)c(CN)c2)cn1.
What is the InChIKey of [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine?
The InChIKey is QCXUVGKDAALNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-17-9-10(8-16-17)4-5-18-12-2-3-13(14)11(6-12)7-15/h2-3,6,8-9H,4-5,7,15H2,1H3.
What are the key properties of [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine?
[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine has a molecular weight of 310.20 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine is sourced from PubChem (CID 102999884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).