3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

C13H16BrN3 — CID 103688607

IUPAC3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCc1ccc(NCCc2cnn(C)c2)cc1Br
InChIInChI=1S/C13H16BrN3/c1-10-3-4-12(7-13(10)14)15-6-5-11-8-16-17(2)9-11/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyBQPRYPFPLMBAKH-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.15
Rot. Bonds4

About 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (PubChem CID 103688607) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
PubChem CID103688607
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCc1ccc(NCCc2cnn(C)c2)cc1Br
InChIInChI=1S/C13H16BrN3/c1-10-3-4-12(7-13(10)14)15-6-5-11-8-16-17(2)9-11/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyBQPRYPFPLMBAKH-UHFFFAOYSA-N
XLogP3.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103747961
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103015173
2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 114209108
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 103000802
4-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 80681842
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
3-bromo-5-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 114836017
2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235685
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (CID 103688607) is 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is Cc1ccc(NCCc2cnn(C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The InChIKey is BQPRYPFPLMBAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10-3-4-12(7-13(10)14)15-6-5-11-8-16-17(2)9-11/h3-4,7-9,15H,5-6H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline has a molecular weight of 294.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 103688607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).