1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine

C17H28BrNO — CID 82975939

IUPAC1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine
SMILESCCCCCCC(C)Oc1ccc(Br)cc1C(C)NC
InChIInChI=1S/C17H28BrNO/c1-5-6-7-8-9-13(2)20-17-11-10-15(18)12-16(17)14(3)19-4/h10-14,19H,5-9H2,1-4H3
InChIKeyOTXFGXHXWLWWRU-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.47
Rot. Bonds9

About 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine

1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine (PubChem CID 82975939) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine
PubChem CID82975939
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine
SMILESCCCCCCC(C)Oc1ccc(Br)cc1C(C)NC
InChIInChI=1S/C17H28BrNO/c1-5-6-7-8-9-13(2)20-17-11-10-15(18)12-16(17)14(3)19-4/h10-14,19H,5-9H2,1-4H3
InChIKeyOTXFGXHXWLWWRU-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.47
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

1-(5-bromo-2-methoxyphenyl)-N-methylnonan-1-amine
CID 65448568
1-(4-bromo-2-octan-2-yloxyphenyl)ethanone
CID 82972449
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol
CID 62393180
1-[5-bromo-2-(4-methylpentan-2-yloxy)phenyl]-N-ethylethanamine
CID 82976432
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82975362
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methylethanamine
CID 82976387
1-(5-bromo-2-methylphenyl)-N-methylheptan-1-amine
CID 115833849
4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
CID 63434571
1-(5-bromo-2-chlorophenyl)-N-methylundecan-1-amine
CID 115846020
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
1-(5-chloro-2-octoxyphenyl)-N-methylethanamine
CID 63499596

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine (CID 82975939) is 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine is CCCCCCC(C)Oc1ccc(Br)cc1C(C)NC.
What is the InChIKey of 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine?
The InChIKey is OTXFGXHXWLWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-5-6-7-8-9-13(2)20-17-11-10-15(18)12-16(17)14(3)19-4/h10-14,19H,5-9H2,1-4H3.
What are the key properties of 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine?
1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine has a molecular weight of 342.32 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine is sourced from PubChem (CID 82975939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).