1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine

C12H14IN3 — CID 115821792

IUPAC1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2ccccc2I)cn1
InChIInChI=1S/C12H14IN3/c1-16-8-9(7-15-16)6-12(14)10-4-2-3-5-11(10)13/h2-5,7-8,12H,6,14H2,1H3
InChIKeySPNYAUZGDODIDU-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.27
Rot. Bonds3

About 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine

1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 115821792) has the molecular formula C12H14IN3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID115821792
Molecular FormulaC12H14IN3
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Name1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2ccccc2I)cn1
InChIInChI=1S/C12H14IN3/c1-16-8-9(7-15-16)6-12(14)10-4-2-3-5-11(10)13/h2-5,7-8,12H,6,14H2,1H3
InChIKeySPNYAUZGDODIDU-UHFFFAOYSA-N
XLogP2.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.27
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-methylpyrazol-4-yl)-1-quinolin-4-ylethanamine
CID 105114119
2-(1-methylpyrazol-4-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 114877993
1-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 105114026
2-(1-methylpyrazol-4-yl)-1-thiophen-2-ylethanamine
CID 62127678
1-(2,4-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 63086432
1-(2,5-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 115822012
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 62125918
2-(1-methylpyrazol-4-yl)-1-pyrimidin-5-ylethanamine
CID 102923318
2-(furan-3-yl)-1-(2-iodophenyl)ethanamine
CID 105030079
1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103009628
1-(5-methylpyrazin-2-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 105114103
4-[3-bromo-2-(2-bromophenyl)propyl]-1-methylpyrazole
CID 79454417

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine (CID 115821792) is 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CC(N)c2ccccc2I)cn1.
What is the InChIKey of 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is SPNYAUZGDODIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3/c1-16-8-9(7-15-16)6-12(14)10-4-2-3-5-11(10)13/h2-5,7-8,12H,6,14H2,1H3.
What are the key properties of 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine?
1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 327.17 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 115821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).