2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

C13H16BrN3O — CID 106757879

IUPAC2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCOc1ccc(Br)c(NC(C)c2ccnn2C)c1
InChIInChI=1S/C13H16BrN3O/c1-9(13-6-7-15-17(13)2)16-12-8-10(18-3)4-5-11(12)14/h4-9,16H,1-3H3
InChIKeySPTBPEACGJQGCW-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.36
Rot. Bonds4

About 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 106757879) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID106757879
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCOc1ccc(Br)c(NC(C)c2ccnn2C)c1
InChIInChI=1S/C13H16BrN3O/c1-9(13-6-7-15-17(13)2)16-12-8-10(18-3)4-5-11(12)14/h4-9,16H,1-3H3
InChIKeySPTBPEACGJQGCW-UHFFFAOYSA-N
XLogP3.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757432
4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 107787459
2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106758070
(2-bromo-5-methoxyphenyl)-(2-methylpyrazol-3-yl)methanamine
CID 105148609
2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001561
5-bromo-2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114051921
4-methoxy-3-[1-(2-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106757809
4-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756876
2-(methoxymethyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757127
2,5-dibromo-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43736803
2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756879
2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline
CID 114228239

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (CID 106757879) is 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is COc1ccc(Br)c(NC(C)c2ccnn2C)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is SPTBPEACGJQGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(13-6-7-15-17(13)2)16-12-8-10(18-3)4-5-11(12)14/h4-9,16H,1-3H3.
What are the key properties of 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 310.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 106757879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).