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

C15H20BrN3O — CID 103818965

IUPAC3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1cnn(C(C)C)c1
InChIInChI=1S/C15H20BrN3O/c1-11(2)19-9-12(8-18-19)7-17-15-6-4-5-14(16)13(15)10-20-3/h4-6,8-9,11,17H,7,10H2,1-3H3
InChIKeyTVBNGXUPZGKXSV-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.98
Rot. Bonds6

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

3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 103818965) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID103818965
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1cnn(C(C)C)c1
InChIInChI=1S/C15H20BrN3O/c1-11(2)19-9-12(8-18-19)7-17-15-6-4-5-14(16)13(15)10-20-3/h4-6,8-9,11,17H,7,10H2,1-3H3
InChIKeyTVBNGXUPZGKXSV-UHFFFAOYSA-N
XLogP3.98
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818966
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-(methoxymethyl)aniline
CID 104796784
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
2-ethyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103817661
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720504
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
CID 63452270
3-bromo-2-(methoxymethyl)-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63987060
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
2-fluoro-5-methoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103872150

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 103818965) is 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is COCc1c(Br)cccc1NCc1cnn(C(C)C)c1.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is TVBNGXUPZGKXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-11(2)19-9-12(8-18-19)7-17-15-6-4-5-14(16)13(15)10-20-3/h4-6,8-9,11,17H,7,10H2,1-3H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 338.25 g/mol, XLogP of 3.98, 6 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-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103818965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).