N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine

C17H18Cl2IN — CID 103220538

IUPACN-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C17H18Cl2IN/c1-4-21-17(12-5-6-16(20)15(19)9-12)13-7-10(2)11(3)8-14(13)18/h5-9,17,21H,4H2,1-3H3
InChIKeyJQVZSECJSKILHT-UHFFFAOYSA-N
MW434.15 g/mol
LogP5.91
Rot. Bonds4

About N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine

N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine (PubChem CID 103220538) has the molecular formula C17H18Cl2IN and a molecular weight of 434.15 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
PubChem CID103220538
Molecular FormulaC17H18Cl2IN
Molecular Weight434.15 g/mol
Exact Mass432.99
IUPAC NameN-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C17H18Cl2IN/c1-4-21-17(12-5-6-16(20)15(19)9-12)13-7-10(2)11(3)8-14(13)18/h5-9,17,21H,4H2,1-3H3
InChIKeyJQVZSECJSKILHT-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.15
LogP ≤ 55.91
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

1-(2-chloro-4,5-dimethylphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220536
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(2-chloro-4,5-dimethylphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115484011
N-[(2-chloro-4,5-dimethylphenyl)-phenylmethyl]ethanamine
CID 115484059
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
CID 103220094
N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 103214844
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-[(2,4-dichlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487938
N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 103220344

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine (CID 103220538) is N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1cc(C)c(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The InChIKey is JQVZSECJSKILHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2IN/c1-4-21-17(12-5-6-16(20)15(19)9-12)13-7-10(2)11(3)8-14(13)18/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine has a molecular weight of 434.15 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 103220538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).