2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline

C12H15Br2NO — CID 107597405

IUPAC2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCC1CCC(CNc2c(Br)cccc2Br)O1
InChIInChI=1S/C12H15Br2NO/c1-8-5-6-9(16-8)7-15-12-10(13)3-2-4-11(12)14/h2-4,8-9,15H,5-7H2,1H3
InChIKeyXHDDJUYPMWXGTA-UHFFFAOYSA-N
MW349.07 g/mol
LogP4.19
Rot. Bonds3

About 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline

2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline (PubChem CID 107597405) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline
PubChem CID107597405
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCC1CCC(CNc2c(Br)cccc2Br)O1
InChIInChI=1S/C12H15Br2NO/c1-8-5-6-9(16-8)7-15-12-10(13)3-2-4-11(12)14/h2-4,8-9,15H,5-7H2,1H3
InChIKeyXHDDJUYPMWXGTA-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82836352
2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82835785
2-chloro-4-methyl-N-[(5-methyloxolan-2-yl)methyl]pyridin-3-amine
CID 82836185
3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82833864
N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 82834612
3-methyl-4-[(5-methyloxolan-2-yl)methylamino]phenol
CID 82835467
4-[(5-methyloxolan-2-yl)methylamino]benzenesulfonamide
CID 82834419
1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 103133008
2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane
CID 103135384
2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyridin-3-amine
CID 82835678
(1R)-1-(4-bromophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82836687
2-methyl-N-[(5-methyloxolan-2-yl)methyl]-2-phenylpropan-1-amine
CID 82836262

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline?
The IUPAC name of 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline (CID 107597405) is 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline is CC1CCC(CNc2c(Br)cccc2Br)O1.
What is the InChIKey of 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline?
The InChIKey is XHDDJUYPMWXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO/c1-8-5-6-9(16-8)7-15-12-10(13)3-2-4-11(12)14/h2-4,8-9,15H,5-7H2,1H3.
What are the key properties of 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline?
2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline has a molecular weight of 349.07 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline is sourced from PubChem (CID 107597405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).