1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine

C16H22BrN3O — CID 104990055

IUPAC1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCNC(Cc1ccn(C(C)C)n1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H22BrN3O/c1-11(2)20-8-7-13(19-20)10-15(18-3)14-6-5-12(17)9-16(14)21-4/h5-9,11,15,18H,10H2,1-4H3
InChIKeyDNTGZEMHOPUVTC-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.74
Rot. Bonds6

About 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine

1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (PubChem CID 104990055) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
PubChem CID104990055
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCNC(Cc1ccn(C(C)C)n1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H22BrN3O/c1-11(2)20-8-7-13(19-20)10-15(18-3)14-6-5-12(17)9-16(14)21-4/h5-9,11,15,18H,10H2,1-4H3
InChIKeyDNTGZEMHOPUVTC-UHFFFAOYSA-N
XLogP3.74
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771366
1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 104990061
[1-(2,5-dibromophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312747
1-(4-bromo-2-methoxyphenyl)-2-(5-bromo-3-pyridinyl)-N-methylethanamine
CID 105036711
1-(4-bromo-2-methoxyphenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 115369429
1-(4-bromo-2-methoxyphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105412591
1-(4-bromo-2-methoxyphenyl)-2-(4-fluorophenyl)-N-methylethanamine
CID 115369427
1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012339
1-(4-bromo-2-methoxyphenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830255
1-(5-chloro-2-fluorophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 114886218
1-(6-methoxypyrimidin-4-yl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 102951244
[1-(5-bromo-2-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 114033181

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (CID 104990055) is 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is CNC(Cc1ccn(C(C)C)n1)c1ccc(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The InChIKey is DNTGZEMHOPUVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11(2)20-8-7-13(19-20)10-15(18-3)14-6-5-12(17)9-16(14)21-4/h5-9,11,15,18H,10H2,1-4H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine has a molecular weight of 352.28 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104990055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).