4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline

C17H19Br2NO — CID 115402812

IUPAC4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
SMILESCC(C)c1cc(Br)ccc1OCCNc1ccc(Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-12(2)16-11-14(19)5-8-17(16)21-10-9-20-15-6-3-13(18)4-7-15/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyLITYCLCMCBKSNE-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.83
Rot. Bonds6

About 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline

4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline (PubChem CID 115402812) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
PubChem CID115402812
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
SMILESCC(C)c1cc(Br)ccc1OCCNc1ccc(Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-12(2)16-11-14(19)5-8-17(16)21-10-9-20-15-6-3-13(18)4-7-15/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyLITYCLCMCBKSNE-UHFFFAOYSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 115402849
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline (CID 115402812) is 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline is CC(C)c1cc(Br)ccc1OCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline?
The InChIKey is LITYCLCMCBKSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-12(2)16-11-14(19)5-8-17(16)21-10-9-20-15-6-3-13(18)4-7-15/h3-8,11-12,20H,9-10H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline?
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline has a molecular weight of 413.15 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline is sourced from PubChem (CID 115402812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).