N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine

C17H18Cl2IN — CID 63528164

IUPACN-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(Cl)c1)c1cccc(I)c1
InChIInChI=1S/C17H18Cl2IN/c1-2-8-21-17(13-4-3-5-14(20)11-13)10-12-6-7-15(18)16(19)9-12/h3-7,9,11,17,21H,2,8,10H2,1H3
InChIKeyXSOYTJSYVJTYDT-UHFFFAOYSA-N
MW434.15 g/mol
LogP5.88
Rot. Bonds6

About N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine

N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine (PubChem CID 63528164) has the molecular formula C17H18Cl2IN and a molecular weight of 434.15 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
PubChem CID63528164
Molecular FormulaC17H18Cl2IN
Molecular Weight434.15 g/mol
Exact Mass432.99
IUPAC NameN-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(Cl)c1)c1cccc(I)c1
InChIInChI=1S/C17H18Cl2IN/c1-2-8-21-17(13-4-3-5-14(20)11-13)10-12-6-7-15(18)16(19)9-12/h3-7,9,11,17,21H,2,8,10H2,1H3
InChIKeyXSOYTJSYVJTYDT-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.15
LogP ≤ 55.88
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

2-(3,4-dichlorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine
CID 63528155
N-[2-(3,4-dichlorophenyl)-1-phenylethyl]propan-1-amine
CID 63413061
N-[1-(3,4-dichlorophenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 63414967
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 107884482
N-[2-(3,4-dichlorophenyl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 114821315
N-[2-(3,4-dichlorophenyl)-1-pyridazin-4-ylethyl]propan-1-amine
CID 105136520
N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105015509
N-[2-(3,4-dichlorophenyl)-1-(2-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 105136518
N-[2-(3,4-dichlorophenyl)-1-(4-methylthiophen-3-yl)ethyl]propan-1-amine
CID 79808186
N-[1-(3-iodophenyl)-2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 105011328
N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine
CID 103214524
N-[2-(4-bromophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 60819176

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine (CID 63528164) is N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)c(Cl)c1)c1cccc(I)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The InChIKey is XSOYTJSYVJTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2IN/c1-2-8-21-17(13-4-3-5-14(20)11-13)10-12-6-7-15(18)16(19)9-12/h3-7,9,11,17,21H,2,8,10H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine has a molecular weight of 434.15 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 63528164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).