2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline

C17H20IN — CID 43124682

IUPAC2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c(C(C)Nc2ccccc2I)cc1C
InChIInChI=1S/C17H20IN/c1-11-9-13(3)15(10-12(11)2)14(4)19-17-8-6-5-7-16(17)18/h5-10,14,19H,1-4H3
InChIKeyZDMNJBDSOFRPMO-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.39
Rot. Bonds3

About 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline

2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline (PubChem CID 43124682) has the molecular formula C17H20IN and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
PubChem CID43124682
Molecular FormulaC17H20IN
Molecular Weight365.26 g/mol
Exact Mass365.06
IUPAC Name2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c(C(C)Nc2ccccc2I)cc1C
InChIInChI=1S/C17H20IN/c1-11-9-13(3)15(10-12(11)2)14(4)19-17-8-6-5-7-16(17)18/h5-10,14,19H,1-4H3
InChIKeyZDMNJBDSOFRPMO-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.39
H-Bond Donors ≤ 51
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 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
The IUPAC name of 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline (CID 43124682) is 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline.
What is the SMILES notation for 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
The canonical SMILES for 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline is Cc1cc(C)c(C(C)Nc2ccccc2I)cc1C.
What is the InChIKey of 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
The InChIKey is ZDMNJBDSOFRPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN/c1-11-9-13(3)15(10-12(11)2)14(4)19-17-8-6-5-7-16(17)18/h5-10,14,19H,1-4H3.
What are the key properties of 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline has a molecular weight of 365.26 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline is sourced from PubChem (CID 43124682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).