N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine

C16H21BrClN3 — CID 115822076

IUPACN-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(CC)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H21BrClN3/c1-3-7-19-16(8-12-10-20-21(4-2)11-12)14-6-5-13(17)9-15(14)18/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyUNLPCDBTHXUBNY-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.60
Rot. Bonds7

About N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine

N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine (PubChem CID 115822076) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
PubChem CID115822076
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(CC)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H21BrClN3/c1-3-7-19-16(8-12-10-20-21(4-2)11-12)14-6-5-13(17)9-15(14)18/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyUNLPCDBTHXUBNY-UHFFFAOYSA-N
XLogP4.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 115822078
N-[1-(4-bromo-3-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822956
1-(2,4-dibromophenyl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 107945297
N-[1-(3-chloro-2-methylphenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 107102137
N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822317
N-[1-(4-bromo-2-chlorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 63528786
N-[1-(3,5-dichlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822802
[1-(2,4-dichlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105291296
1-(5-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822181
[1-(2,5-dibromophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105291385
N-[1-(4-bromo-2-chlorophenyl)-2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 105011211
N-[1-(5-bromo-2-chlorophenyl)-2-(4-bromophenyl)ethyl]propan-1-amine
CID 63528081

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine (CID 115822076) is N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cnn(CC)c1)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The InChIKey is UNLPCDBTHXUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-3-7-19-16(8-12-10-20-21(4-2)11-12)14-6-5-13(17)9-15(14)18/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine has a molecular weight of 370.72 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115822076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).