1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

C14H18IN3 — CID 80682809

IUPAC1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cnn(C)c1)c1ccc(I)cc1
InChIInChI=1S/C14H18IN3/c1-11(13-3-5-14(15)6-4-13)16-8-7-12-9-17-18(2)10-12/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyOVLYTKPTHRNLQZ-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.92
Rot. Bonds5

About 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 80682809) has the molecular formula C14H18IN3 and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID80682809
Molecular FormulaC14H18IN3
Molecular Weight355.22 g/mol
Exact Mass355.05
IUPAC Name1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cnn(C)c1)c1ccc(I)cc1
InChIInChI=1S/C14H18IN3/c1-11(13-3-5-14(15)6-4-13)16-8-7-12-9-17-18(2)10-12/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyOVLYTKPTHRNLQZ-UHFFFAOYSA-N
XLogP2.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.92
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

1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682865
(1R)-1-(4-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001765
1-(3-fluoro-4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682464
[4-[1-[2-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenyl]urea
CID 80685837
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(4-chloro-3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 82994452
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pentan-2-amine
CID 103015314
3-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 80689060
2-[2-(1-methylpyrazol-4-yl)ethylamino]propan-1-ol
CID 103000884
1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681094
4-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-2-ol
CID 103001980

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 80682809) is 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is CC(NCCc1cnn(C)c1)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is OVLYTKPTHRNLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3/c1-11(13-3-5-14(15)6-4-13)16-8-7-12-9-17-18(2)10-12/h3-6,9-11,16H,7-8H2,1-2H3.
What are the key properties of 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 355.22 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 80682809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).