(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine

C15H20BrN3O — CID 81372922

IUPAC(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2c(Br)c(C)nn2C)c1
InChIInChI=1S/C15H20BrN3O/c1-10(12-6-5-7-13(8-12)20-4)17-9-14-15(16)11(2)18-19(14)3/h5-8,10,17H,9H2,1-4H3/t10-/m0/s1
InChIKeyXTZAZEODRJKPAS-JTQLQIEISA-N
MW338.25 g/mol
LogP3.35
Rot. Bonds5

About (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine

(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 81372922) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID81372922
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2c(Br)c(C)nn2C)c1
InChIInChI=1S/C15H20BrN3O/c1-10(12-6-5-7-13(8-12)20-4)17-9-14-15(16)11(2)18-19(14)3/h5-8,10,17H,9H2,1-4H3/t10-/m0/s1
InChIKeyXTZAZEODRJKPAS-JTQLQIEISA-N
XLogP3.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 104860852
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359014
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 83088565
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 102834326
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81399912
N-[(6-bromo-2-pyridinyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 112582155
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376213
N-[(2-bromo-4-methylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115556675
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 103729437

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine (CID 81372922) is (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc([C@H](C)NCc2c(Br)c(C)nn2C)c1.
What is the InChIKey of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is XTZAZEODRJKPAS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-10(12-6-5-7-13(8-12)20-4)17-9-14-15(16)11(2)18-19(14)3/h5-8,10,17H,9H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 338.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 81372922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).