3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline

C11H12BrN3O — CID 82865662

IUPAC3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline
SMILESCn1ccc(COc2c(N)cccc2Br)n1
InChIInChI=1S/C11H12BrN3O/c1-15-6-5-8(14-15)7-16-11-9(12)3-2-4-10(11)13/h2-6H,7,13H2,1H3
InChIKeyUABMMSJRRPBTQP-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.34
Rot. Bonds3

About 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline

3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline (PubChem CID 82865662) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline
PubChem CID82865662
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline
SMILESCn1ccc(COc2c(N)cccc2Br)n1
InChIInChI=1S/C11H12BrN3O/c1-15-6-5-8(14-15)7-16-11-9(12)3-2-4-10(11)13/h2-6H,7,13H2,1H3
InChIKeyUABMMSJRRPBTQP-UHFFFAOYSA-N
XLogP2.34
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.34
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-methyl-2-[(1-methylpyrazol-3-yl)methoxy]aniline
CID 82865663
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
CID 81499785
3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 81499921
N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 107742010
[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 82866670
3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole
CID 83133039
4-[(2-amino-6-bromophenoxy)methyl]phenol
CID 81499279
3-[(2,6-dibromophenyl)methoxy]-1-methylpyrazole
CID 159067473
3-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyridin-2-one
CID 114761326
1-[3,5-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]propan-2-amine
CID 82878160
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64771488

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline?
The IUPAC name of 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline (CID 82865662) is 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline is Cn1ccc(COc2c(N)cccc2Br)n1.
What is the InChIKey of 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline?
The InChIKey is UABMMSJRRPBTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-15-6-5-8(14-15)7-16-11-9(12)3-2-4-10(11)13/h2-6H,7,13H2,1H3.
What are the key properties of 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline?
3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline has a molecular weight of 282.14 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline is sourced from PubChem (CID 82865662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).