5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline

C16H22BrN3O — CID 64800296

IUPAC5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
SMILESCCC(CC)n1ccc(CNc2cc(Br)ccc2OC)n1
InChIInChI=1S/C16H22BrN3O/c1-4-14(5-2)20-9-8-13(19-20)11-18-15-10-12(17)6-7-16(15)21-3/h6-10,14,18H,4-5,11H2,1-3H3
InChIKeyPJJWGUHMHYKIGK-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.63
Rot. Bonds7

About 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline

5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline (PubChem CID 64800296) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
PubChem CID64800296
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
SMILESCCC(CC)n1ccc(CNc2cc(Br)ccc2OC)n1
InChIInChI=1S/C16H22BrN3O/c1-4-14(5-2)20-9-8-13(19-20)11-18-15-10-12(17)6-7-16(15)21-3/h6-10,14,18H,4-5,11H2,1-3H3
InChIKeyPJJWGUHMHYKIGK-UHFFFAOYSA-N
XLogP4.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
2-methoxy-5-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64771081
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
CID 81292942
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800837
2,4-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800231
2-(methoxymethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64799329
5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
5-bromo-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61223553
N'-(5-bromo-2-methoxyphenyl)-N-methylmethanediamine
CID 115226503
5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64799073

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline (CID 64800296) is 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline is CCC(CC)n1ccc(CNc2cc(Br)ccc2OC)n1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is PJJWGUHMHYKIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-14(5-2)20-9-8-13(19-20)11-18-15-10-12(17)6-7-16(15)21-3/h6-10,14,18H,4-5,11H2,1-3H3.
What are the key properties of 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 352.28 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 64800296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).