4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline

C16H17ClIN — CID 107632037

IUPAC4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline
SMILESCCc1ccc(C(C)Nc2ccc(Cl)cc2I)cc1
InChIInChI=1S/C16H17ClIN/c1-3-12-4-6-13(7-5-12)11(2)19-16-9-8-14(17)10-15(16)18/h4-11,19H,3H2,1-2H3
InChIKeyOHKYIPKAXQLGIU-UHFFFAOYSA-N
MW385.68 g/mol
LogP5.68
Rot. Bonds4

About 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline

4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline (PubChem CID 107632037) has the molecular formula C16H17ClIN and a molecular weight of 385.68 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline
PubChem CID107632037
Molecular FormulaC16H17ClIN
Molecular Weight385.68 g/mol
Exact Mass385.01
IUPAC Name4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline
SMILESCCc1ccc(C(C)Nc2ccc(Cl)cc2I)cc1
InChIInChI=1S/C16H17ClIN/c1-3-12-4-6-13(7-5-12)11(2)19-16-9-8-14(17)10-15(16)18/h4-11,19H,3H2,1-2H3
InChIKeyOHKYIPKAXQLGIU-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 55.68
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

2,4-dichloro-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43104033
N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline
CID 43124709
4-chloro-N-[1-(3-fluorophenyl)ethyl]-2-iodoaniline
CID 107632466
4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
CID 107632142
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-ethoxyaniline
CID 63451342
3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline
CID 43689329
4-chloro-2-iodo-N-(1-naphthalen-1-ylethyl)aniline
CID 107632024
4-chloro-2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43101529
4-chloro-N-(1,1-difluoropropan-2-yl)-2-iodoaniline
CID 107632154
N-(2,4-dichlorophenyl)-N'-[1-(4-ethylphenyl)ethyl]oxamide
CID 108502742
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylaniline
CID 43102207
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
CID 43721502

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline (CID 107632037) is 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline is CCc1ccc(C(C)Nc2ccc(Cl)cc2I)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline?
The InChIKey is OHKYIPKAXQLGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN/c1-3-12-4-6-13(7-5-12)11(2)19-16-9-8-14(17)10-15(16)18/h4-11,19H,3H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline?
4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline has a molecular weight of 385.68 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline is sourced from PubChem (CID 107632037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).