N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline

C13H16IN3 — CID 113368513

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline
SMILESCc1c(I)cccc1NCc1cnn(C)c1C
InChIInChI=1S/C13H16IN3/c1-9-12(14)5-4-6-13(9)15-7-11-8-16-17(3)10(11)2/h4-6,8,15H,7H2,1-3H3
InChIKeyYTDQZTMEIQGPSB-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.25
Rot. Bonds3

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline (PubChem CID 113368513) has the molecular formula C13H16IN3 and a molecular weight of 341.20 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline
PubChem CID113368513
Molecular FormulaC13H16IN3
Molecular Weight341.20 g/mol
Exact Mass341.04
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline
SMILESCc1c(I)cccc1NCc1cnn(C)c1C
InChIInChI=1S/C13H16IN3/c1-9-12(14)5-4-6-13(9)15-7-11-8-16-17(3)10(11)2/h4-6,8,15H,7H2,1-3H3
InChIKeyYTDQZTMEIQGPSB-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-pyrrolidin-1-ylaniline
CID 79578369
N-[(2-ethylphenyl)methyl]-3-iodo-2-methylaniline
CID 114256925
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 106048174
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 79579422
N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-methylquinolin-4-amine
CID 133405681
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859223
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036052
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline (CID 113368513) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline is Cc1c(I)cccc1NCc1cnn(C)c1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline?
The InChIKey is YTDQZTMEIQGPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3/c1-9-12(14)5-4-6-13(9)15-7-11-8-16-17(3)10(11)2/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline has a molecular weight of 341.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline is sourced from PubChem (CID 113368513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).