N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline

C13H16IN3 — CID 65192267

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline
SMILESCc1nn(C)cc1C(C)Nc1ccc(I)cc1
InChIInChI=1S/C13H16IN3/c1-9(13-8-17(3)16-10(13)2)15-12-6-4-11(14)5-7-12/h4-9,15H,1-3H3
InChIKeyNJOZNGCOBGEGSN-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.51
Rot. Bonds3

About N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline (PubChem CID 65192267) has the molecular formula C13H16IN3 and a molecular weight of 341.20 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline
PubChem CID65192267
Molecular FormulaC13H16IN3
Molecular Weight341.20 g/mol
Exact Mass341.04
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline
SMILESCc1nn(C)cc1C(C)Nc1ccc(I)cc1
InChIInChI=1S/C13H16IN3/c1-9(13-8-17(3)16-10(13)2)15-12-6-4-11(14)5-7-12/h4-9,15H,1-3H3
InChIKeyNJOZNGCOBGEGSN-UHFFFAOYSA-N
XLogP3.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.51
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-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylaniline
CID 65191898
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65197115
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylaniline
CID 65192459
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 65192374
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-methylpyrazol-4-amine
CID 65192064
2-chloro-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 107678355
3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65191851
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
CID 65192307
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-methylpyrazol-3-amine
CID 65197071
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-benzothiophen-5-amine
CID 65192021
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1H-indol-5-amine
CID 65192008
2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65191967

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline (CID 65192267) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline is Cc1nn(C)cc1C(C)Nc1ccc(I)cc1.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline?
The InChIKey is NJOZNGCOBGEGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3/c1-9(13-8-17(3)16-10(13)2)15-12-6-4-11(14)5-7-12/h4-9,15H,1-3H3.
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline has a molecular weight of 341.20 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline is sourced from PubChem (CID 65192267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).