N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline

C16H17BrINO — CID 43785212

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
SMILESCOc1ccc(C(C)Nc2ccc(I)cc2C)cc1Br
InChIInChI=1S/C16H17BrINO/c1-10-8-13(18)5-6-15(10)19-11(2)12-4-7-16(20-3)14(17)9-12/h4-9,11,19H,1-3H3
InChIKeyKGHLHWSWOIILFR-UHFFFAOYSA-N
MW446.13 g/mol
LogP5.54
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline (PubChem CID 43785212) has the molecular formula C16H17BrINO and a molecular weight of 446.13 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
PubChem CID43785212
Molecular FormulaC16H17BrINO
Molecular Weight446.13 g/mol
Exact Mass444.95
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
SMILESCOc1ccc(C(C)Nc2ccc(I)cc2C)cc1Br
InChIInChI=1S/C16H17BrINO/c1-10-8-13(18)5-6-15(10)19-11(2)12-4-7-16(20-3)14(17)9-12/h4-9,11,19H,1-3H3
InChIKeyKGHLHWSWOIILFR-UHFFFAOYSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.13
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
CID 43774920
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43717037
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43787276
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodo-2-methylaniline
CID 83069132

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline (CID 43785212) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline is COc1ccc(C(C)Nc2ccc(I)cc2C)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline?
The InChIKey is KGHLHWSWOIILFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrINO/c1-10-8-13(18)5-6-15(10)19-11(2)12-4-7-16(20-3)14(17)9-12/h4-9,11,19H,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline has a molecular weight of 446.13 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 43785212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).