2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine

C16H22IN3 — CID 104989834

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2cccc(I)c2)n1
InChIInChI=1S/C16H22IN3/c1-4-12(2)20-9-8-15(19-20)11-16(18-3)13-6-5-7-14(17)10-13/h5-10,12,16,18H,4,11H2,1-3H3
InChIKeyOKEXRBGSIRBLEQ-UHFFFAOYSA-N
MW383.28 g/mol
LogP3.96
Rot. Bonds6

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine (PubChem CID 104989834) has the molecular formula C16H22IN3 and a molecular weight of 383.28 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine
PubChem CID104989834
Molecular FormulaC16H22IN3
Molecular Weight383.28 g/mol
Exact Mass383.09
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2cccc(I)c2)n1
InChIInChI=1S/C16H22IN3/c1-4-12(2)20-9-8-15(19-20)11-16(18-3)13-6-5-7-14(17)10-13/h5-10,12,16,18H,4,11H2,1-3H3
InChIKeyOKEXRBGSIRBLEQ-UHFFFAOYSA-N
XLogP3.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-fluorophenyl)-N-methylethanamine
CID 64785858
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-phenylethanamine
CID 64777420
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-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 105154754
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine
CID 104989612
1-(3-fluorophenyl)-N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 64785502
1-(3-chlorophenyl)-N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 64783752
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-(6-methyl-3-pyridinyl)ethanamine
CID 105154726
1-(3-bromo-5-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 66425234
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-pyrazin-2-ylethanamine
CID 64777624
1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 107953147
1-(3-iodophenyl)-N,3-dimethylpentan-1-amine
CID 115846380

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine (CID 104989834) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine is CCC(C)n1ccc(CC(NC)c2cccc(I)c2)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine?
The InChIKey is OKEXRBGSIRBLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3/c1-4-12(2)20-9-8-15(19-20)11-16(18-3)13-6-5-7-14(17)10-13/h5-10,12,16,18H,4,11H2,1-3H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine?
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine has a molecular weight of 383.28 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 104989834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).