1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine

C13H15BrClN3 — CID 114158485

IUPAC1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
SMILESCC(NC(C)c1ccc(Br)cc1Cl)c1cn[nH]c1
InChIInChI=1S/C13H15BrClN3/c1-8(10-6-16-17-7-10)18-9(2)12-4-3-11(14)5-13(12)15/h3-9,18H,1-2H3,(H,16,17)
InChIKeySFSXGNMNGBLIKF-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.24
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine

1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine (PubChem CID 114158485) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
PubChem CID114158485
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
SMILESCC(NC(C)c1ccc(Br)cc1Cl)c1cn[nH]c1
InChIInChI=1S/C13H15BrClN3/c1-8(10-6-16-17-7-10)18-9(2)12-4-3-11(14)5-13(12)15/h3-9,18H,1-2H3,(H,16,17)
InChIKeySFSXGNMNGBLIKF-UHFFFAOYSA-N
XLogP4.24
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 103905228
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 82777077
(1S)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 82773741
N-[1-(4-bromo-2-chlorophenyl)ethyl]hexan-3-amine
CID 82773338
1-(4-bromo-2-chlorophenyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]ethanamine
CID 82774817
1-(4-bromo-2-chlorophenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 82774634
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
(1R)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-cyclohexylethanamine
CID 82773268
1-(4-bromo-2-chlorophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 82773617
1-(5-chlorothiophen-2-yl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 103905092
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine (CID 114158485) is 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine is CC(NC(C)c1ccc(Br)cc1Cl)c1cn[nH]c1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine?
The InChIKey is SFSXGNMNGBLIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-8(10-6-16-17-7-10)18-9(2)12-4-3-11(14)5-13(12)15/h3-9,18H,1-2H3,(H,16,17).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine?
1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine has a molecular weight of 328.64 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 114158485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).