4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline

C18H21ClIN — CID 118349186

IUPAC4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline
SMILESCCN(c1ccc(Cl)c(C)c1)C(C)c1cccc(I)c1C
InChIInChI=1S/C18H21ClIN/c1-5-21(15-9-10-17(19)12(2)11-15)14(4)16-7-6-8-18(20)13(16)3/h6-11,14H,5H2,1-4H3
InChIKeyACHIEEOICYQEGD-UHFFFAOYSA-N
MW413.73 g/mol
LogP6.15
Rot. Bonds4

About 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline

4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline (PubChem CID 118349186) has the molecular formula C18H21ClIN and a molecular weight of 413.73 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline
PubChem CID118349186
Molecular FormulaC18H21ClIN
Molecular Weight413.73 g/mol
Exact Mass413.04
IUPAC Name4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline
SMILESCCN(c1ccc(Cl)c(C)c1)C(C)c1cccc(I)c1C
InChIInChI=1S/C18H21ClIN/c1-5-21(15-9-10-17(19)12(2)11-15)14(4)16-7-6-8-18(20)13(16)3/h6-11,14H,5H2,1-4H3
InChIKeyACHIEEOICYQEGD-UHFFFAOYSA-N
XLogP6.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline?
The IUPAC name of 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline (CID 118349186) is 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline.
What is the SMILES notation for 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline?
The canonical SMILES for 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline is CCN(c1ccc(Cl)c(C)c1)C(C)c1cccc(I)c1C.
What is the InChIKey of 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline?
The InChIKey is ACHIEEOICYQEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClIN/c1-5-21(15-9-10-17(19)12(2)11-15)14(4)16-7-6-8-18(20)13(16)3/h6-11,14H,5H2,1-4H3.
What are the key properties of 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline?
4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline has a molecular weight of 413.73 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-[1-(3-iodo-2-methylphenyl)ethyl]-3-methylaniline is sourced from PubChem (CID 118349186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).