1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine

C13H13ClINS — CID 103216562

IUPAC1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
SMILESCNC(c1ccc(I)c(Cl)c1)c1ccsc1C
InChIInChI=1S/C13H13ClINS/c1-8-10(5-6-17-8)13(16-2)9-3-4-12(15)11(14)7-9/h3-7,13,16H,1-2H3
InChIKeyHZNFUKIHTVTMMJ-UHFFFAOYSA-N
MW377.68 g/mol
LogP4.62
Rot. Bonds3

About 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine

1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine (PubChem CID 103216562) has the molecular formula C13H13ClINS and a molecular weight of 377.68 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
PubChem CID103216562
Molecular FormulaC13H13ClINS
Molecular Weight377.68 g/mol
Exact Mass376.95
IUPAC Name1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
SMILESCNC(c1ccc(I)c(Cl)c1)c1ccsc1C
InChIInChI=1S/C13H13ClINS/c1-8-10(5-6-17-8)13(16-2)9-3-4-12(15)11(14)7-9/h3-7,13,16H,1-2H3
InChIKeyHZNFUKIHTVTMMJ-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(4-tert-butylphenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102841861
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102831967
[(3-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]hydrazine
CID 102843250
[(3-chloro-4-fluorophenyl)-(2-methylthiophen-3-yl)methyl]hydrazine
CID 102842754
1-[4-(difluoromethoxy)phenyl]-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102840490
1-(3-chloro-4-iodophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 103215908
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102841710
1-(3-chloro-4-iodophenyl)-1-(2,5-diethylphenyl)-N-methylmethanamine
CID 103220356
1-(3-chloro-4-iodophenyl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 103215327
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220625

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine (CID 103216562) is 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine is CNC(c1ccc(I)c(Cl)c1)c1ccsc1C.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
The InChIKey is HZNFUKIHTVTMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINS/c1-8-10(5-6-17-8)13(16-2)9-3-4-12(15)11(14)7-9/h3-7,13,16H,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine?
1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine has a molecular weight of 377.68 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine is sourced from PubChem (CID 103216562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).