N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline

C12H13ClIN3 — CID 113219307

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NCc1ncc(Cl)n1C
InChIInChI=1S/C12H13ClIN3/c1-8-5-9(14)3-4-10(8)15-7-12-16-6-11(13)17(12)2/h3-6,15H,7H2,1-2H3
InChIKeyZTGJNSZZGBPTAZ-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.60
Rot. Bonds3

About N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline (PubChem CID 113219307) has the molecular formula C12H13ClIN3 and a molecular weight of 361.61 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline
PubChem CID113219307
Molecular FormulaC12H13ClIN3
Molecular Weight361.61 g/mol
Exact Mass360.98
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NCc1ncc(Cl)n1C
InChIInChI=1S/C12H13ClIN3/c1-8-5-9(14)3-4-10(8)15-7-12-16-6-11(13)17(12)2/h3-6,15H,7H2,1-2H3
InChIKeyZTGJNSZZGBPTAZ-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline (CID 113219307) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline is Cc1cc(I)ccc1NCc1ncc(Cl)n1C.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline?
The InChIKey is ZTGJNSZZGBPTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3/c1-8-5-9(14)3-4-10(8)15-7-12-16-6-11(13)17(12)2/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline has a molecular weight of 361.61 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 113219307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).