N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline

C16H16Cl2IN — CID 63440708

IUPACN-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline
SMILESCCC(Nc1ccc(I)cc1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2IN/c1-3-15(11-4-6-13(17)14(18)9-11)20-16-7-5-12(19)8-10(16)2/h4-9,15,20H,3H2,1-2H3
InChIKeyAEJOMHHHLPBPRO-UHFFFAOYSA-N
MW420.12 g/mol
LogP6.47
Rot. Bonds4

About N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline

N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline (PubChem CID 63440708) has the molecular formula C16H16Cl2IN and a molecular weight of 420.12 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline
PubChem CID63440708
Molecular FormulaC16H16Cl2IN
Molecular Weight420.12 g/mol
Exact Mass418.97
IUPAC NameN-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline
SMILESCCC(Nc1ccc(I)cc1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2IN/c1-3-15(11-4-6-13(17)14(18)9-11)20-16-7-5-12(19)8-10(16)2/h4-9,15,20H,3H2,1-2H3
InChIKeyAEJOMHHHLPBPRO-UHFFFAOYSA-N
XLogP6.47
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 ≤ 56.47
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-(3,4-dichlorophenyl)propyl]-2,3-dimethylaniline
CID 43765643
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline
CID 43785264
4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43717054
N-[1-(3,4-dichlorophenyl)propyl]-4-methylaniline
CID 43765753
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodo-2-methylaniline
CID 83069132
1-(3,4-dichlorophenyl)-N-propan-2-ylpropan-1-amine
CID 43756202
N-[1-(3-chlorophenyl)propyl]-2,4-dimethylaniline
CID 43108475
N-[1-(3,4-dichlorophenyl)propyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648399
N-[1-(3,4-dichlorophenyl)propyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784851
4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43717026
N-[1-(3,4-dichlorophenyl)propyl]-N',N'-dimethylethane-1,2-diamine
CID 43754801

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline (CID 63440708) is N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline is CCC(Nc1ccc(I)cc1C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline?
The InChIKey is AEJOMHHHLPBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2IN/c1-3-15(11-4-6-13(17)14(18)9-11)20-16-7-5-12(19)8-10(16)2/h4-9,15,20H,3H2,1-2H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline?
N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline has a molecular weight of 420.12 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 63440708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).