1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine

C14H18BrN3O — CID 61459542

IUPAC1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
SMILESCOc1ccc(C(C)NCCn2cccn2)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-11(16-7-9-18-8-3-6-17-18)12-4-5-14(19-2)13(15)10-12/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyFGSBOCDEWVPYAI-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.01
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine

1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine (PubChem CID 61459542) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
PubChem CID61459542
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
SMILESCOc1ccc(C(C)NCCn2cccn2)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-11(16-7-9-18-8-3-6-17-18)12-4-5-14(19-2)13(15)10-12/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyFGSBOCDEWVPYAI-UHFFFAOYSA-N
XLogP3.01
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 95612012
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
(1R)-1-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81370767
(1R)-1-(3-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81373333
1-(4-tert-butylphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459928
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide
CID 103901899
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894034
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708576
4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile
CID 54951278

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine (CID 61459542) is 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine is COc1ccc(C(C)NCCn2cccn2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
The InChIKey is FGSBOCDEWVPYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11(16-7-9-18-8-3-6-17-18)12-4-5-14(19-2)13(15)10-12/h3-6,8,10-11,16H,7,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine has a molecular weight of 324.22 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine is sourced from PubChem (CID 61459542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).