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

C16H24BrNO — CID 114330407

IUPAC1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
SMILESCNC(CC1CCOCC1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H24BrNO/c1-11-8-14(9-12(2)16(11)17)15(18-3)10-13-4-6-19-7-5-13/h8-9,13,15,18H,4-7,10H2,1-3H3
InChIKeyIMWMKQMSYHNGOK-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.14
Rot. Bonds4

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

1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine (PubChem CID 114330407) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
PubChem CID114330407
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
SMILESCNC(CC1CCOCC1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H24BrNO/c1-11-8-14(9-12(2)16(11)17)15(18-3)10-13-4-6-19-7-5-13/h8-9,13,15,18H,4-7,10H2,1-3H3
InChIKeyIMWMKQMSYHNGOK-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 114330620
1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-N-methylpropan-1-amine
CID 114330463
1-(1,3-dihydro-2-benzofuran-5-yl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115846765
N-methyl-2-(oxolan-3-yl)-1-(2,4,5-trimethylphenyl)ethanamine
CID 113362151
1-(3-bromo-5-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 66424651
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115846607
N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115846940
1-(3-ethyl-6-methylpyridazin-4-yl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 105138796
2-cyclopentyl-1-(2,6-dimethyl-4-pyridinyl)-N-methylethanamine
CID 107503517
1-(1-benzofuran-2-yl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 63092027
1-(2,5-dimethylphenyl)-N-methyl-2-(oxolan-3-yl)ethanamine
CID 113362110
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 107968191

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine (CID 114330407) is 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine is CNC(CC1CCOCC1)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine?
The InChIKey is IMWMKQMSYHNGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-11-8-14(9-12(2)16(11)17)15(18-3)10-13-4-6-19-7-5-13/h8-9,13,15,18H,4-7,10H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine?
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(oxan-4-yl)ethanamine has a molecular weight of 326.28 g/mol, XLogP of 4.14, 4 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-methyl-2-(oxan-4-yl)ethanamine is sourced from PubChem (CID 114330407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).