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

C16H22BrN3 — CID 104990061

IUPAC1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCNC(Cc1ccn(C(C)C)n1)c1ccc(C)cc1Br
InChIInChI=1S/C16H22BrN3/c1-11(2)20-8-7-13(19-20)10-16(18-4)14-6-5-12(3)9-15(14)17/h5-9,11,16,18H,10H2,1-4H3
InChIKeyIPLPUSUQNKQSIL-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.04
Rot. Bonds5

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

1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (PubChem CID 104990061) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
PubChem CID104990061
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCNC(Cc1ccn(C(C)C)n1)c1ccc(C)cc1Br
InChIInChI=1S/C16H22BrN3/c1-11(2)20-8-7-13(19-20)10-16(18-4)14-6-5-12(3)9-15(14)17/h5-9,11,16,18H,10H2,1-4H3
InChIKeyIPLPUSUQNKQSIL-UHFFFAOYSA-N
XLogP4.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 104990055
1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 107993553
[1-(2-bromo-4-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312714
[1-(2-bromo-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105329498
1-(4-bromophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771366
1-(2-bromo-4-methylphenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025394
1-(5-chloro-2-fluorophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 114886218
1-(2-bromo-4-methylphenyl)-2-(1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105001613
1-(2-bromo-4-methylphenyl)-N-methylpropan-1-amine
CID 114979523
[1-(2,5-dibromophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312747
1-(2-bromo-4-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034943
N-methyl-2-(1-propan-2-ylpyrazol-3-yl)-1-pyrimidin-2-ylethanamine
CID 64770856

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (CID 104990061) is 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is CNC(Cc1ccn(C(C)C)n1)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The InChIKey is IPLPUSUQNKQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-11(2)20-8-7-13(19-20)10-16(18-4)14-6-5-12(3)9-15(14)17/h5-9,11,16,18H,10H2,1-4H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine has a molecular weight of 336.28 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104990061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).