2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline

C13H15BrClN3 — CID 81262957

IUPAC2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline
SMILESCCn1cc(C(C)Nc2ccc(Cl)cc2Br)cn1
InChIInChI=1S/C13H15BrClN3/c1-3-18-8-10(7-16-18)9(2)17-13-5-4-11(15)6-12(13)14/h4-9,17H,3H2,1-2H3
InChIKeyPHZLESVQDIIBLR-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.49
Rot. Bonds4

About 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline

2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline (PubChem CID 81262957) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline
PubChem CID81262957
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline
SMILESCCn1cc(C(C)Nc2ccc(Cl)cc2Br)cn1
InChIInChI=1S/C13H15BrClN3/c1-3-18-8-10(7-16-18)9(2)17-13-5-4-11(15)6-12(13)14/h4-9,17H,3H2,1-2H3
InChIKeyPHZLESVQDIIBLR-UHFFFAOYSA-N
XLogP4.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58692387
2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 81264080
3-[1-(2-bromo-4-chloroanilino)ethyl]phenol
CID 81263630
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
2-bromo-4-chloro-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 81262643
2-(3-bromo-4-chloroanilino)-2-(1-ethylpyrazol-4-yl)ethanol
CID 103570282
2-bromo-4-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 81263735
[(4-bromo-3-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]hydrazine
CID 105289852
N-[1-(1-ethylpyrazol-4-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 115712805
(2-bromo-5-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
CID 115816294
1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 55181977
N-[(3-bromo-4-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 82800400

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline (CID 81262957) is 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline is CCn1cc(C(C)Nc2ccc(Cl)cc2Br)cn1.
What is the InChIKey of 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline?
The InChIKey is PHZLESVQDIIBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-3-18-8-10(7-16-18)9(2)17-13-5-4-11(15)6-12(13)14/h4-9,17H,3H2,1-2H3.
What are the key properties of 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline?
2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline has a molecular weight of 328.64 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[1-(1-ethylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 81262957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).