N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine

C16H17BrINO — CID 102773297

IUPACN-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cccc(I)c2)c(Br)c1
InChIInChI=1S/C16H17BrINO/c1-2-19-10-12-6-7-13(16(17)8-12)11-20-15-5-3-4-14(18)9-15/h3-9,19H,2,10-11H2,1H3
InChIKeyQZGFTILMPSNLAB-UHFFFAOYSA-N
MW446.13 g/mol
LogP4.74
Rot. Bonds6

About N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 102773297) has the molecular formula C16H17BrINO and a molecular weight of 446.13 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID102773297
Molecular FormulaC16H17BrINO
Molecular Weight446.13 g/mol
Exact Mass444.95
IUPAC NameN-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cccc(I)c2)c(Br)c1
InChIInChI=1S/C16H17BrINO/c1-2-19-10-12-6-7-13(16(17)8-12)11-20-15-5-3-4-14(18)9-15/h3-9,19H,2,10-11H2,1H3
InChIKeyQZGFTILMPSNLAB-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 54.74
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-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 102772906
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848
N-[[3-fluoro-4-(3-iodophenoxy)phenyl]methyl]ethanamine
CID 43283689
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758
N-[[3-[(3-chlorophenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457482
N-[[4-[(3-ethoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62442576
N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742220
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290789

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine (CID 102773297) is N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(COc2cccc(I)c2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is QZGFTILMPSNLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrINO/c1-2-19-10-12-6-7-13(16(17)8-12)11-20-15-5-3-4-14(18)9-15/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 446.13 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102773297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).