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

C13H16BrN3O — CID 103001561

IUPAC2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCOc1ccc(Br)c(NCCc2ccnn2C)c1
InChIInChI=1S/C13H16BrN3O/c1-17-10(6-8-16-17)5-7-15-13-9-11(18-2)3-4-12(13)14/h3-4,6,8-9,15H,5,7H2,1-2H3
InChIKeyOWPRADBTBZAVPK-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.85
Rot. Bonds5

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

2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 103001561) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID103001561
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCOc1ccc(Br)c(NCCc2ccnn2C)c1
InChIInChI=1S/C13H16BrN3O/c1-17-10(6-8-16-17)5-7-15-13-9-11(18-2)3-4-12(13)14/h3-4,6,8-9,15H,5,7H2,1-2H3
InChIKeyOWPRADBTBZAVPK-UHFFFAOYSA-N
XLogP2.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001743
4,5-dimethoxy-2-N-[2-(2-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 103004508
N-[(4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694398
2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757879
4-chloro-2-methoxy-5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000541
5-methoxy-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694486
2,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000748
3,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000710
2-hydroxy-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 104693736
5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 75478004
1-(2,4-dimethoxyphenyl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030629

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline (CID 103001561) is 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline is COc1ccc(Br)c(NCCc2ccnn2C)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is OWPRADBTBZAVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-17-10(6-8-16-17)5-7-15-13-9-11(18-2)3-4-12(13)14/h3-4,6,8-9,15H,5,7H2,1-2H3.
What are the key properties of 2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 310.20 g/mol, XLogP of 2.85, 5 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-[2-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 103001561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).