2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

C13H15BrClN3 — CID 106758070

IUPAC2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCc1cc(Br)c(NC(C)c2ccnn2C)cc1Cl
InChIInChI=1S/C13H15BrClN3/c1-8-6-10(14)12(7-11(8)15)17-9(2)13-4-5-16-18(13)3/h4-7,9,17H,1-3H3
InChIKeyXDMIBWKOVRWJTC-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.32
Rot. Bonds3

About 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 106758070) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID106758070
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCc1cc(Br)c(NC(C)c2ccnn2C)cc1Cl
InChIInChI=1S/C13H15BrClN3/c1-8-6-10(14)12(7-11(8)15)17-9(2)13-4-5-16-18(13)3/h4-7,9,17H,1-3H3
InChIKeyXDMIBWKOVRWJTC-UHFFFAOYSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756879
3-chloro-2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756818
5-bromo-2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114051921
2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757879
2,4-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756779
2-bromo-5-chloro-N-[1-(4-chlorophenyl)ethyl]-4-methylaniline
CID 104722475
6-chloro-2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114049325
3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 107807141
2-bromo-5-chloro-N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 104722878
2-bromo-5-chloro-4-methyl-N-(1-pyrazin-2-ylethyl)aniline
CID 104722681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (CID 106758070) is 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is Cc1cc(Br)c(NC(C)c2ccnn2C)cc1Cl.
What is the InChIKey of 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is XDMIBWKOVRWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-8-6-10(14)12(7-11(8)15)17-9(2)13-4-5-16-18(13)3/h4-7,9,17H,1-3H3.
What are the key properties of 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 328.64 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 106758070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).