N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine

C17H19ClIN — CID 103214524

IUPACN-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C17H19ClIN/c1-2-10-20-17(11-13-6-4-3-5-7-13)14-8-9-16(19)15(18)12-14/h3-9,12,17,20H,2,10-11H2,1H3
InChIKeyAFDSPCHLHKCUNS-UHFFFAOYSA-N
MW399.70 g/mol
LogP5.23
Rot. Bonds6

About N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine

N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine (PubChem CID 103214524) has the molecular formula C17H19ClIN and a molecular weight of 399.70 g/mol. Its IUPAC name is N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine
PubChem CID103214524
Molecular FormulaC17H19ClIN
Molecular Weight399.70 g/mol
Exact Mass399.03
IUPAC NameN-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C17H19ClIN/c1-2-10-20-17(11-13-6-4-3-5-7-13)14-8-9-16(19)15(18)12-14/h3-9,12,17,20H,2,10-11H2,1H3
InChIKeyAFDSPCHLHKCUNS-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 55.23
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-[1-(3-chloro-4-methylphenyl)-2-phenylethyl]propan-1-amine
CID 63527074
1-(3-chloro-4-iodophenyl)-N-propylpropan-1-amine
CID 103214498
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865
1-(3-chloro-4-iodophenyl)-N-propylnonan-1-amine
CID 103214904
1-(3-chloro-4-methylphenyl)-N-ethyl-2-phenylethanamine
CID 55224707
N-[1-(4-methylphenyl)-2-phenylethyl]propan-1-amine
CID 43495145
N-[1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 63526752
N-[1-(3,4-dichlorophenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 63414967
N-[1-phenyl-2-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 63413063
N-[1-(2-chlorophenyl)-2-phenylethyl]propan-1-amine
CID 63412426
N-[1-(2-chloro-4,5-dimethylphenyl)-2-phenylethyl]propan-1-amine
CID 115484151
N-[2-(3,4-dichlorophenyl)-1-phenylethyl]propan-1-amine
CID 63413061

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine (CID 103214524) is N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine is CCCNC(Cc1ccccc1)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine?
The InChIKey is AFDSPCHLHKCUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClIN/c1-2-10-20-17(11-13-6-4-3-5-7-13)14-8-9-16(19)15(18)12-14/h3-9,12,17,20H,2,10-11H2,1H3.
What are the key properties of N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine?
N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine has a molecular weight of 399.70 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine is sourced from PubChem (CID 103214524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).