[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine

C13H16BrN3O — CID 107275288

IUPAC[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine
SMILESCCCn1cc(Oc2ccc(CN)c(Br)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-2-5-17-9-12(8-16-17)18-11-4-3-10(7-15)13(14)6-11/h3-4,6,8-9H,2,5,7,15H2,1H3
InChIKeyKKGNGFCCTFXYQA-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.31
Rot. Bonds5

About [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine

[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine (PubChem CID 107275288) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine
PubChem CID107275288
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine
SMILESCCCn1cc(Oc2ccc(CN)c(Br)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-2-5-17-9-12(8-16-17)18-11-4-3-10(7-15)13(14)6-11/h3-4,6,8-9H,2,5,7,15H2,1H3
InChIKeyKKGNGFCCTFXYQA-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-methyl-4-(1-propylpyrazol-4-yl)oxyphenyl]methyl]ethanamine
CID 116802284
3-bromo-5-(1-propylpyrazol-4-yl)oxypyridine
CID 116801056
2-propoxy-4-(1-propylpyrazol-4-yl)oxyaniline
CID 116800416
[3-chloro-2-(1-propylpyrazol-4-yl)oxy-4-pyridinyl]methanamine
CID 107056208
[1-(1-propylpyrazol-4-yl)oxyisoquinolin-4-yl]methanamine
CID 106777567
3-fluoro-5-(1-propylpyrazol-4-yl)oxyaniline
CID 116800410
[5-(1-propylpyrazol-4-yl)oxypyrazin-2-yl]methanamine
CID 116800165
2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116803992
3-[4-(4-methoxyphenoxy)pyrazol-1-yl]propan-1-amine
CID 115055561
2-(1-propylpyrazol-4-yl)oxypyridin-4-amine
CID 116800439
4-[2-(chloromethyl)-4-methylphenoxy]-1-propylpyrazole
CID 114054833
[6-(1-ethylpyrazol-4-yl)oxy-2-methyl-3-pyridinyl]methanamine
CID 116802826

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine?
The IUPAC name of [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine (CID 107275288) is [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine?
The canonical SMILES for [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine is CCCn1cc(Oc2ccc(CN)c(Br)c2)cn1.
What is the InChIKey of [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine?
The InChIKey is KKGNGFCCTFXYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-5-17-9-12(8-16-17)18-11-4-3-10(7-15)13(14)6-11/h3-4,6,8-9H,2,5,7,15H2,1H3.
What are the key properties of [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine?
[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine has a molecular weight of 310.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine is sourced from PubChem (CID 107275288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).