4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline

C13H16IN3 — CID 103825724

IUPAC4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)n1cc(CNc2ccc(I)cc2)cn1
InChIInChI=1S/C13H16IN3/c1-10(2)17-9-11(8-16-17)7-15-13-5-3-12(14)4-6-13/h3-6,8-10,15H,7H2,1-2H3
InChIKeyNDMJPDONTYSQAW-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.68
Rot. Bonds4

About 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline

4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 103825724) has the molecular formula C13H16IN3 and a molecular weight of 341.20 g/mol. Its IUPAC name is 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID103825724
Molecular FormulaC13H16IN3
Molecular Weight341.20 g/mol
Exact Mass341.04
IUPAC Name4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)n1cc(CNc2ccc(I)cc2)cn1
InChIInChI=1S/C13H16IN3/c1-10(2)17-9-11(8-16-17)7-15-13-5-3-12(14)4-6-13/h3-6,8-10,15H,7H2,1-2H3
InChIKeyNDMJPDONTYSQAW-UHFFFAOYSA-N
XLogP3.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.68
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

N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-propylaniline
CID 103817805
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103825746
6-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103816369
N-methyl-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 107095654
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720504
2-N,2-N-diethyl-5-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 103823681
ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
CID 106704320
5-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103824003
1-propan-2-yl-N-[(4-propan-2-ylphenyl)methyl]pyrazol-4-amine
CID 62904044
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61270976
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 99834112

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 103825724) is 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is CC(C)n1cc(CNc2ccc(I)cc2)cn1.
What is the InChIKey of 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is NDMJPDONTYSQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3/c1-10(2)17-9-11(8-16-17)7-15-13-5-3-12(14)4-6-13/h3-6,8-10,15H,7H2,1-2H3.
What are the key properties of 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 341.20 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103825724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).