N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine

C15H23Br2NO2 — CID 79403943

IUPACN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCOc1cc(Br)c(OCCNCCC(C)(C)C)cc1Br
InChIInChI=1S/C15H23Br2NO2/c1-15(2,3)5-6-18-7-8-20-14-10-11(16)13(19-4)9-12(14)17/h9-10,18H,5-8H2,1-4H3
InChIKeyUNLJRHINLQXNIE-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.62
Rot. Bonds7

About N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine

N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 79403943) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID79403943
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCOc1cc(Br)c(OCCNCCC(C)(C)C)cc1Br
InChIInChI=1S/C15H23Br2NO2/c1-15(2,3)5-6-18-7-8-20-14-10-11(16)13(19-4)9-12(14)17/h9-10,18H,5-8H2,1-4H3
InChIKeyUNLJRHINLQXNIE-UHFFFAOYSA-N
XLogP4.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.62
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

N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine
CID 79403871
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 79406822
5-(2,5-dibromo-4-methoxyphenoxy)-N-propylpentan-1-amine
CID 79403637
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62599789
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 76946730
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline
CID 79407221
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 63516251
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine (CID 79403943) is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine is COc1cc(Br)c(OCCNCCC(C)(C)C)cc1Br.
What is the InChIKey of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is UNLJRHINLQXNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-15(2,3)5-6-18-7-8-20-14-10-11(16)13(19-4)9-12(14)17/h9-10,18H,5-8H2,1-4H3.
What are the key properties of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 409.16 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 79403943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).