1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine

C17H26BrNO — CID 114330620

IUPAC1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
SMILESCCNC(CC1CCOCC1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H26BrNO/c1-4-19-16(11-14-5-7-20-8-6-14)15-9-12(2)17(18)13(3)10-15/h9-10,14,16,19H,4-8,11H2,1-3H3
InChIKeyBOVTZCRBIKHZTA-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.53
Rot. Bonds5

About 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine

1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine (PubChem CID 114330620) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
PubChem CID114330620
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
SMILESCCNC(CC1CCOCC1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H26BrNO/c1-4-19-16(11-14-5-7-20-8-6-14)15-9-12(2)17(18)13(3)10-15/h9-10,14,16,19H,4-8,11H2,1-3H3
InChIKeyBOVTZCRBIKHZTA-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 114330407
1-(3-bromo-5-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 66424651
1-(4-bromo-3-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115847063
N-ethyl-2-(oxan-4-yl)-1-pyrimidin-5-ylethanamine
CID 102923393
N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115846940
1-(2,4-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846995
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine
CID 114330715
N-ethyl-1-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethanamine
CID 65195339
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115847099
1-(2-bromo-4-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846745
1-(2,6-difluoro-3-methylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846782
N-[1-(3-bromo-5-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 107945548

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine (CID 114330620) is 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine is CCNC(CC1CCOCC1)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine?
The InChIKey is BOVTZCRBIKHZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-4-19-16(11-14-5-7-20-8-6-14)15-9-12(2)17(18)13(3)10-15/h9-10,14,16,19H,4-8,11H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine?
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine has a molecular weight of 340.31 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine is sourced from PubChem (CID 114330620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).