3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline

C15H20BrN3O — CID 103818966

IUPAC3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cccc(Br)c2COC)cn1
InChIInChI=1S/C15H20BrN3O/c1-3-7-19-10-12(9-18-19)8-17-15-6-4-5-14(16)13(15)11-20-2/h4-6,9-10,17H,3,7-8,11H2,1-2H3
InChIKeyZVUOGJMMRABHLR-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.81
Rot. Bonds7

About 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline

3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103818966) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103818966
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cccc(Br)c2COC)cn1
InChIInChI=1S/C15H20BrN3O/c1-3-7-19-10-12(9-18-19)8-17-15-6-4-5-14(16)13(15)11-20-2/h4-6,9-10,17H,3,7-8,11H2,1-2H3
InChIKeyZVUOGJMMRABHLR-UHFFFAOYSA-N
XLogP3.81
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103818966) is 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2cccc(Br)c2COC)cn1.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is ZVUOGJMMRABHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-7-19-10-12(9-18-19)8-17-15-6-4-5-14(16)13(15)11-20-2/h4-6,9-10,17H,3,7-8,11H2,1-2H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 338.25 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103818966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).