1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine

C18H30BrNO — CID 63533481

IUPAC1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
SMILESCCCCCCCCOc1ccc(C(C)NCC)cc1Br
InChIInChI=1S/C18H30BrNO/c1-4-6-7-8-9-10-13-21-18-12-11-16(14-17(18)19)15(3)20-5-2/h11-12,14-15,20H,4-10,13H2,1-3H3
InChIKeyAMKZJJNPXJEHGO-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.86
Rot. Bonds11

About 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine

1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine (PubChem CID 63533481) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
PubChem CID63533481
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
SMILESCCCCCCCCOc1ccc(C(C)NCC)cc1Br
InChIInChI=1S/C18H30BrNO/c1-4-6-7-8-9-10-13-21-18-12-11-16(14-17(18)19)15(3)20-5-2/h11-12,14-15,20H,4-10,13H2,1-3H3
InChIKeyAMKZJJNPXJEHGO-UHFFFAOYSA-N
XLogP5.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.86
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-[3-bromo-4-(2-cyclopropylethoxy)phenyl]-N-ethylethanamine
CID 106202199
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethyl]propan-1-amine
CID 55131505
1-[3-bromo-4-(2-cyclobutylethoxy)phenyl]-N-ethylethanamine
CID 106202278
1-[3-bromo-4-(2-pyridin-2-ylethoxy)phenyl]-N-ethylethanamine
CID 62911909
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 114216751
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]-N-ethylethanamine
CID 63532113
4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol
CID 113389746
2,4-dibromo-1-octoxybenzene
CID 101293529
2,4-dibromo-1-heptoxybenzene
CID 101293515

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine?
The IUPAC name of 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine (CID 63533481) is 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine?
The canonical SMILES for 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine is CCCCCCCCOc1ccc(C(C)NCC)cc1Br.
What is the InChIKey of 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine?
The InChIKey is AMKZJJNPXJEHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-6-7-8-9-10-13-21-18-12-11-16(14-17(18)19)15(3)20-5-2/h11-12,14-15,20H,4-10,13H2,1-3H3.
What are the key properties of 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine?
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine has a molecular weight of 356.35 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine is sourced from PubChem (CID 63533481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).