N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline

C14H13BrINO — CID 63487821

IUPACN-[2-(4-bromophenoxy)ethyl]-3-iodoaniline
SMILESBrc1ccc(OCCNc2cccc(I)c2)cc1
InChIInChI=1S/C14H13BrINO/c15-11-4-6-14(7-5-11)18-9-8-17-13-3-1-2-12(16)10-13/h1-7,10,17H,8-9H2
InChIKeyXBWWYPGYLDFDAG-UHFFFAOYSA-N
MW418.07 g/mol
LogP4.54
Rot. Bonds5

About N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline

N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline (PubChem CID 63487821) has the molecular formula C14H13BrINO and a molecular weight of 418.07 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3-iodoaniline
PubChem CID63487821
Molecular FormulaC14H13BrINO
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3-iodoaniline
SMILESBrc1ccc(OCCNc2cccc(I)c2)cc1
InChIInChI=1S/C14H13BrINO/c15-11-4-6-14(7-5-11)18-9-8-17-13-3-1-2-12(16)10-13/h1-7,10,17H,8-9H2
InChIKeyXBWWYPGYLDFDAG-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-3-fluoroaniline
CID 60678805
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline
CID 107365021
4-bromo-N-[2-(3,5-difluorophenoxy)ethyl]aniline
CID 63515607
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
CID 83140916
formamide;3-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 144783373
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline
CID 63984837
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-chloroaniline
CID 81325478
3-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54803079

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline (CID 63487821) is N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline is Brc1ccc(OCCNc2cccc(I)c2)cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline?
The InChIKey is XBWWYPGYLDFDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO/c15-11-4-6-14(7-5-11)18-9-8-17-13-3-1-2-12(16)10-13/h1-7,10,17H,8-9H2.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline?
N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline has a molecular weight of 418.07 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-3-iodoaniline is sourced from PubChem (CID 63487821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).