N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine

C14H18IN3 — CID 112668872

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine
SMILESCCc1nn(C)cc1CNCc1ccc(I)cc1
InChIInChI=1S/C14H18IN3/c1-3-14-12(10-18(2)17-14)9-16-8-11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyZNQKSICUWLPMAH-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.88
Rot. Bonds5

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine (PubChem CID 112668872) has the molecular formula C14H18IN3 and a molecular weight of 355.22 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine
PubChem CID112668872
Molecular FormulaC14H18IN3
Molecular Weight355.22 g/mol
Exact Mass355.05
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine
SMILESCCc1nn(C)cc1CNCc1ccc(I)cc1
InChIInChI=1S/C14H18IN3/c1-3-14-12(10-18(2)17-14)9-16-8-11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyZNQKSICUWLPMAH-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 112549095
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(1-ethylpyrrol-3-yl)methanamine
CID 112668399
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 112549217
3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112549452
1-(3-chloro-4-methoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 115885796
5-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenol
CID 115885619
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 103894058
1-(2,3-dimethylphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 112550132
3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
CID 112640155
1-(3-ethyl-1-methylpyrazol-4-yl)-N-[(3-methylfuran-2-yl)methyl]methanamine
CID 113347984
1-(2-ethoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 115885559
2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-methylphenol
CID 112550131

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine (CID 112668872) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine is CCc1nn(C)cc1CNCc1ccc(I)cc1.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine?
The InChIKey is ZNQKSICUWLPMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3/c1-3-14-12(10-18(2)17-14)9-16-8-11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine has a molecular weight of 355.22 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine is sourced from PubChem (CID 112668872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).