N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine

C16H16Br2INO — CID 107742220

IUPACN-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C16H16Br2INO/c1-2-20-9-12-7-14(17)16(15(18)8-12)21-10-11-3-5-13(19)6-4-11/h3-8,20H,2,9-10H2,1H3
InChIKeyGSDBDZWHSZRSED-UHFFFAOYSA-N
MW525.02 g/mol
LogP5.50
Rot. Bonds6

About N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine

N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 107742220) has the molecular formula C16H16Br2INO and a molecular weight of 525.02 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
PubChem CID107742220
Molecular FormulaC16H16Br2INO
Molecular Weight525.02 g/mol
Exact Mass522.86
IUPAC NameN-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C16H16Br2INO/c1-2-20-9-12-7-14(17)16(15(18)8-12)21-10-11-3-5-13(19)6-4-11/h3-8,20H,2,9-10H2,1H3
InChIKeyGSDBDZWHSZRSED-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.50
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-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[[4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 65499942
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222
N-[[3,5-dibromo-4-[(3-chloro-4-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 107742115
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107742257
N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 107742010
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine (CID 107742220) is N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCc2ccc(I)cc2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is GSDBDZWHSZRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2INO/c1-2-20-9-12-7-14(17)16(15(18)8-12)21-10-11-3-5-13(19)6-4-11/h3-8,20H,2,9-10H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 525.02 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 107742220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).