3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane

C16H24BrNO — CID 176942964

IUPAC3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane
SMILESC=CN(C[C@@H]1CCO1)c1c(C)ccc(Br)c1C.CC
InChIInChI=1S/C14H18BrNO.C2H6/c1-4-16(9-12-7-8-17-12)14-10(2)5-6-13(15)11(14)3;1-2/h4-6,12H,1,7-9H2,2-3H3;1-2H3/t12-;/m0./s1
InChIKeyOQUCZQDGQZHRGN-YDALLXLXSA-N
MW326.28 g/mol
LogP4.83
Rot. Bonds4

About 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane

3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane (PubChem CID 176942964) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane.

Molecular Properties

Compound Name3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane
PubChem CID176942964
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane
SMILESC=CN(C[C@@H]1CCO1)c1c(C)ccc(Br)c1C.CC
InChIInChI=1S/C14H18BrNO.C2H6/c1-4-16(9-12-7-8-17-12)14-10(2)5-6-13(15)11(14)3;1-2/h4-6,12H,1,7-9H2,2-3H3;1-2H3/t12-;/m0./s1
InChIKeyOQUCZQDGQZHRGN-YDALLXLXSA-N
XLogP4.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
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3-bromo-N-methyl-N-(oxan-2-ylmethyl)pyridin-4-amine
CID 104778194
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CID 24714217
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CID 43458835
(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]but-2-en-1-amine
CID 42288499
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CID 51497024
N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 124843396
N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383410
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane?
The IUPAC name of 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane (CID 176942964) is 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane.
What is the SMILES notation for 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane?
The canonical SMILES for 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane is C=CN(C[C@@H]1CCO1)c1c(C)ccc(Br)c1C.CC.
What is the InChIKey of 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane?
The InChIKey is OQUCZQDGQZHRGN-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18BrNO.C2H6/c1-4-16(9-12-7-8-17-12)14-10(2)5-6-13(15)11(14)3;1-2/h4-6,12H,1,7-9H2,2-3H3;1-2H3/t12-;/m0./s1.
What are the key properties of 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane?
3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane has a molecular weight of 326.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethenyl-2,6-dimethyl-N-[[(2S)-oxetan-2-yl]methyl]aniline;ethane is sourced from PubChem (CID 176942964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).