3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine

C15H24BrNO — CID 79829866

IUPAC3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc(Br)ccc1OCC
InChIInChI=1S/C15H24BrNO/c1-5-17-10-9-15(3,4)13-11-12(16)7-8-14(13)18-6-2/h7-8,11,17H,5-6,9-10H2,1-4H3
InChIKeyFRVHXPCUQVNQBI-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.12
Rot. Bonds7

About 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine

3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine (PubChem CID 79829866) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
PubChem CID79829866
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc(Br)ccc1OCC
InChIInChI=1S/C15H24BrNO/c1-5-17-10-9-15(3,4)13-11-12(16)7-8-14(13)18-6-2/h7-8,11,17H,5-6,9-10H2,1-4H3
InChIKeyFRVHXPCUQVNQBI-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.12
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-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene
CID 79838502
3-(4-bromophenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829851
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
3-(2,4-dimethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
CID 81023243
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine
CID 104545065
N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81021760
2-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]ethanol
CID 115216511
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62599789
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine (CID 79829866) is 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine is CCNCCC(C)(C)c1cc(Br)ccc1OCC.
What is the InChIKey of 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is FRVHXPCUQVNQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-5-17-10-9-15(3,4)13-11-12(16)7-8-14(13)18-6-2/h7-8,11,17H,5-6,9-10H2,1-4H3.
What are the key properties of 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine?
3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 79829866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).