2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline

C16H17ClIN — CID 43733695

IUPAC2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline
SMILESCc1ccc(C(C)Nc2ccc(I)cc2Cl)cc1C
InChIInChI=1S/C16H17ClIN/c1-10-4-5-13(8-11(10)2)12(3)19-16-7-6-14(18)9-15(16)17/h4-9,12,19H,1-3H3
InChIKeyFIKUMNAJSNIHFD-UHFFFAOYSA-N
MW385.68 g/mol
LogP5.73
Rot. Bonds3

About 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline

2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline (PubChem CID 43733695) has the molecular formula C16H17ClIN and a molecular weight of 385.68 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline
PubChem CID43733695
Molecular FormulaC16H17ClIN
Molecular Weight385.68 g/mol
Exact Mass385.01
IUPAC Name2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline
SMILESCc1ccc(C(C)Nc2ccc(I)cc2Cl)cc1C
InChIInChI=1S/C16H17ClIN/c1-10-4-5-13(8-11(10)2)12(3)19-16-7-6-14(18)9-15(16)17/h4-9,12,19H,1-3H3
InChIKeyFIKUMNAJSNIHFD-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 55.73
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-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
2-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodoaniline
CID 83069214
2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
CID 63445713
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodo-2-methylaniline
CID 83069132
2-chloro-N-[1-(4-iodophenyl)ethyl]-5-methylaniline
CID 107631198
2-chloro-4-iodo-N-(3-methylbutan-2-yl)aniline
CID 43733742
4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]pyridin-3-amine
CID 83164219
N-[1-(3,4-dimethylphenyl)ethyl]-2,5-difluoro-4-methylaniline
CID 103585111
1-[3-[1-(4-chloro-3-methylphenyl)ethylamino]-4-methylphenyl]ethanol
CID 123702412
2-chloro-4-iodo-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993233
2,6-dichloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-fluoroaniline
CID 83076291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline (CID 43733695) is 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline is Cc1ccc(C(C)Nc2ccc(I)cc2Cl)cc1C.
What is the InChIKey of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline?
The InChIKey is FIKUMNAJSNIHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN/c1-10-4-5-13(8-11(10)2)12(3)19-16-7-6-14(18)9-15(16)17/h4-9,12,19H,1-3H3.
What are the key properties of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline?
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline has a molecular weight of 385.68 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline is sourced from PubChem (CID 43733695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).