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

C15H19BrClN3O — CID 64799431

IUPAC3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
SMILESCCC(CC)n1ccc(COc2c(N)cc(Cl)cc2Br)n1
InChIInChI=1S/C15H19BrClN3O/c1-3-12(4-2)20-6-5-11(19-20)9-21-15-13(16)7-10(17)8-14(15)18/h5-8,12H,3-4,9,18H2,1-2H3
InChIKeyKJKASRFWZNJRBF-UHFFFAOYSA-N
MW372.69 g/mol
LogP4.82
Rot. Bonds6

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

3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline (PubChem CID 64799431) has the molecular formula C15H19BrClN3O and a molecular weight of 372.69 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
PubChem CID64799431
Molecular FormulaC15H19BrClN3O
Molecular Weight372.69 g/mol
Exact Mass371.04
IUPAC Name3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
SMILESCCC(CC)n1ccc(COc2c(N)cc(Cl)cc2Br)n1
InChIInChI=1S/C15H19BrClN3O/c1-3-12(4-2)20-6-5-11(19-20)9-21-15-13(16)7-10(17)8-14(15)18/h5-8,12H,3-4,9,18H2,1-2H3
InChIKeyKJKASRFWZNJRBF-UHFFFAOYSA-N
XLogP4.82
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-chloro-2-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline
CID 64799239
5-bromo-4-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 103483064
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
CID 64784959
[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 107741450
[5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800984
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole
CID 107098632
6-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridin-2-amine
CID 64801745
1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 107996424
1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396
3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]aniline
CID 43379204

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
The IUPAC name of 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline (CID 64799431) is 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline is CCC(CC)n1ccc(COc2c(N)cc(Cl)cc2Br)n1.
What is the InChIKey of 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
The InChIKey is KJKASRFWZNJRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3O/c1-3-12(4-2)20-6-5-11(19-20)9-21-15-13(16)7-10(17)8-14(15)18/h5-8,12H,3-4,9,18H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline has a molecular weight of 372.69 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline is sourced from PubChem (CID 64799431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).