4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline

C13H16BrCl2NO — CID 116521184

IUPAC4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline
SMILESCC1(C)CCC(CNc2c(Cl)cc(Br)cc2Cl)O1
InChIInChI=1S/C13H16BrCl2NO/c1-13(2)4-3-9(18-13)7-17-12-10(15)5-8(14)6-11(12)16/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyHVOWIJVNNZLTLI-UHFFFAOYSA-N
MW353.09 g/mol
LogP5.13
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline

4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline (PubChem CID 116521184) has the molecular formula C13H16BrCl2NO and a molecular weight of 353.09 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline
PubChem CID116521184
Molecular FormulaC13H16BrCl2NO
Molecular Weight353.09 g/mol
Exact Mass350.98
IUPAC Name4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline
SMILESCC1(C)CCC(CNc2c(Cl)cc(Br)cc2Cl)O1
InChIInChI=1S/C13H16BrCl2NO/c1-13(2)4-3-9(18-13)7-17-12-10(15)5-8(14)6-11(12)16/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyHVOWIJVNNZLTLI-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.09
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline
CID 107599198
2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline
CID 116521173
4-bromo-2,6-dichloro-N-(oxan-2-ylmethyl)aniline
CID 43591868
4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline
CID 116521095
4-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-methoxy-5-methylaniline
CID 116521073
4-bromo-2,6-dichloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66348775
5-chloro-4-N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 129320709
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-methylpropan-2-amine
CID 116521163
4-bromo-2,6-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66365266
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
1-(2-chlorophenyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]ethanamine
CID 116521330
N-[(5,5-dimethyloxolan-2-yl)methyl]-2,5-dimethoxyaniline
CID 116521101

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline (CID 116521184) is 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline is CC1(C)CCC(CNc2c(Cl)cc(Br)cc2Cl)O1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline?
The InChIKey is HVOWIJVNNZLTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO/c1-13(2)4-3-9(18-13)7-17-12-10(15)5-8(14)6-11(12)16/h5-6,9,17H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline?
4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline has a molecular weight of 353.09 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline is sourced from PubChem (CID 116521184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).