[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine

C15H14Br3NO2 — CID 107741280

IUPAC[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine
SMILESNCc1cc(Br)c(OCCOc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C15H14Br3NO2/c16-11-1-3-12(4-2-11)20-5-6-21-15-13(17)7-10(9-19)8-14(15)18/h1-4,7-8H,5-6,9,19H2
InChIKeyCWQZXEAEVRDRMN-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.89
Rot. Bonds6

About [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine

[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine (PubChem CID 107741280) has the molecular formula C15H14Br3NO2 and a molecular weight of 479.99 g/mol. Its IUPAC name is [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine
PubChem CID107741280
Molecular FormulaC15H14Br3NO2
Molecular Weight479.99 g/mol
Exact Mass476.86
IUPAC Name[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine
SMILESNCc1cc(Br)c(OCCOc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C15H14Br3NO2/c16-11-1-3-12(4-2-11)20-5-6-21-15-13(17)7-10(9-19)8-14(15)18/h1-4,7-8H,5-6,9,19H2
InChIKeyCWQZXEAEVRDRMN-UHFFFAOYSA-N
XLogP4.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
CID 107741488
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
2-[2-(4-bromophenoxy)ethoxy]-5-(chloromethyl)-1,3-difluorobenzene
CID 79881325
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
[4-[2-(5-bromo-2-fluorophenoxy)ethoxy]phenyl]methanamine
CID 114671943
[3,5-dibromo-4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methanamine
CID 107741538
1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
CID 59330896
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
[3,5-dibromo-4-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741569

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine (CID 107741280) is [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine is NCc1cc(Br)c(OCCOc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine?
The InChIKey is CWQZXEAEVRDRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br3NO2/c16-11-1-3-12(4-2-11)20-5-6-21-15-13(17)7-10(9-19)8-14(15)18/h1-4,7-8H,5-6,9,19H2.
What are the key properties of [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine?
[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine has a molecular weight of 479.99 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 107741280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).