1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine

C13H15ClIN3 — CID 103215300

IUPAC1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
SMILESCCn1nccc1C(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3/c1-3-18-12(6-7-17-18)13(16-2)9-4-5-11(15)10(14)8-9/h4-8,13,16H,3H2,1-2H3
InChIKeyZASSCBJJYDNKHY-UHFFFAOYSA-N
MW375.64 g/mol
LogP3.47
Rot. Bonds4

About 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine

1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine (PubChem CID 103215300) has the molecular formula C13H15ClIN3 and a molecular weight of 375.64 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
PubChem CID103215300
Molecular FormulaC13H15ClIN3
Molecular Weight375.64 g/mol
Exact Mass375.00
IUPAC Name1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
SMILESCCn1nccc1C(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3/c1-3-18-12(6-7-17-18)13(16-2)9-4-5-11(15)10(14)8-9/h4-8,13,16H,3H2,1-2H3
InChIKeyZASSCBJJYDNKHY-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.64
LogP ≤ 53.47
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-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 103216306
1-(2-ethylpyrazol-3-yl)-N-methyl-1-pyridazin-4-ylmethanamine
CID 105148456
N-[(3-chloro-4-methylphenyl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 115858232
(3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine
CID 103215295
1-(2-chloro-3-methylphenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115857986
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103216273
N-[(2-ethylpyrazol-3-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 115858269
1-(2-chloro-4,5-dimethylphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220536
1-(3-chloro-4-iodophenyl)-1-(2,5-dichlorophenyl)-N-methylmethanamine
CID 103215149
1-(2-ethylpyrazol-3-yl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 115858110
1-(5-bromofuran-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115857997
1-(3,6-dimethylpyridazin-4-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 105148320

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine (CID 103215300) is 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine is CCn1nccc1C(NC)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
The InChIKey is ZASSCBJJYDNKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3/c1-3-18-12(6-7-17-18)13(16-2)9-4-5-11(15)10(14)8-9/h4-8,13,16H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine has a molecular weight of 375.64 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine is sourced from PubChem (CID 103215300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).