N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine

C16H16Cl2IN — CID 63504122

IUPACN-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2IN/c1-2-9-20-16(11-3-6-13(19)7-4-11)14-8-5-12(17)10-15(14)18/h3-8,10,16,20H,2,9H2,1H3
InChIKeyNEKUXAGIBGVLBY-UHFFFAOYSA-N
MW420.12 g/mol
LogP5.69
Rot. Bonds5

About N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine

N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine (PubChem CID 63504122) has the molecular formula C16H16Cl2IN and a molecular weight of 420.12 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
PubChem CID63504122
Molecular FormulaC16H16Cl2IN
Molecular Weight420.12 g/mol
Exact Mass418.97
IUPAC NameN-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2IN/c1-2-9-20-16(11-3-6-13(19)7-4-11)14-8-5-12(17)10-15(14)18/h3-8,10,16,20H,2,9H2,1H3
InChIKeyNEKUXAGIBGVLBY-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.12
LogP ≤ 55.69
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-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 82874215
N-[(2,4-dichlorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 63502964
N-[(3-chlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 115812106
N-[(2-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 106861045
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63419672
N-[(4-chloro-2-fluorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494667
N-[(2,4-dichlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487938
N-[2-(2,4-dichlorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 115840283
N-[(2,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496101
N-[(2-chloro-5-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105397127
N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(5-chloro-2-methylphenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 82883365

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine (CID 63504122) is N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccc(I)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine?
The InChIKey is NEKUXAGIBGVLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2IN/c1-2-9-20-16(11-3-6-13(19)7-4-11)14-8-5-12(17)10-15(14)18/h3-8,10,16,20H,2,9H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine?
N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine has a molecular weight of 420.12 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 63504122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).