1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine

C16H21BrClN3 — CID 107993553

IUPAC1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2ccc(Cl)cc2Br)n1
InChIInChI=1S/C16H21BrClN3/c1-4-11(2)21-8-7-13(20-21)10-16(19-3)14-6-5-12(18)9-15(14)17/h5-9,11,16,19H,4,10H2,1-3H3
InChIKeyKQCMLSMEOKUEFE-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.77
Rot. Bonds6

About 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine

1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine (PubChem CID 107993553) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
PubChem CID107993553
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC Name1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2ccc(Cl)cc2Br)n1
InChIInChI=1S/C16H21BrClN3/c1-4-11(2)21-8-7-13(20-21)10-16(19-3)14-6-5-12(18)9-15(14)17/h5-9,11,16,19H,4,10H2,1-3H3
InChIKeyKQCMLSMEOKUEFE-UHFFFAOYSA-N
XLogP4.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 107953147
[1-(2-bromo-4-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312566
1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 104990061
1-(5-chloro-2-fluorophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 114886218
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine
CID 104989612
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-phenylethanamine
CID 64777420
1-(3-bromo-5-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 66425234
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,6-dimethyl-4-pyridinyl)-N-methylethanamine
CID 107503581
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 64785505
1-(2-bromo-4-chlorophenyl)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 107994454
[1-(5-bromo-2-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312538
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-chlorophenyl)-N-methylpropan-2-amine
CID 64783754

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine (CID 107993553) is 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine is CCC(C)n1ccc(CC(NC)c2ccc(Cl)cc2Br)n1.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
The InChIKey is KQCMLSMEOKUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-4-11(2)21-8-7-13(20-21)10-16(19-3)14-6-5-12(18)9-15(14)17/h5-9,11,16,19H,4,10H2,1-3H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine has a molecular weight of 370.72 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine is sourced from PubChem (CID 107993553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).