N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine

C16H16Cl2IN — CID 107561723

IUPACN-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Cl)c1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H16Cl2IN/c1-3-20-16(11-5-4-10(2)13(17)8-11)12-6-7-15(19)14(18)9-12/h4-9,16,20H,3H2,1-2H3
InChIKeyGLPKGANYFSWSLL-UHFFFAOYSA-N
MW420.12 g/mol
LogP5.61
Rot. Bonds4

About N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine

N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine (PubChem CID 107561723) has the molecular formula C16H16Cl2IN and a molecular weight of 420.12 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
PubChem CID107561723
Molecular FormulaC16H16Cl2IN
Molecular Weight420.12 g/mol
Exact Mass418.97
IUPAC NameN-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Cl)c1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H16Cl2IN/c1-3-20-16(11-5-4-10(2)13(17)8-11)12-6-7-15(19)14(18)9-12/h4-9,16,20H,3H2,1-2H3
InChIKeyGLPKGANYFSWSLL-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.12
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 107562052
N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220538
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(3-chloro-4-methylphenyl)-(4-propylphenyl)methyl]ethanamine
CID 63508480
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
N-[(3-chloro-4-methylphenyl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 107562129
N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 103220344
N-[(3-chloro-4-methylphenyl)-(3-propylphenyl)methyl]ethanamine
CID 105050507
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(3-chloro-4-iodophenyl)-(furan-2-yl)methyl]ethanamine
CID 103215267
N-[(3-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 63502248
N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 103216192

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine (CID 107561723) is N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)c(Cl)c1)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
The InChIKey is GLPKGANYFSWSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2IN/c1-3-20-16(11-5-4-10(2)13(17)8-11)12-6-7-15(19)14(18)9-12/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine has a molecular weight of 420.12 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107561723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).