4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline

C17H18BrNO2 — CID 63448939

IUPAC4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BrNO2/c1-11-7-14(18)8-12(2)17(11)19-10-13-3-4-15-16(9-13)21-6-5-20-15/h3-4,7-9,19H,5-6,10H2,1-2H3
InChIKeyKTHIMWZHXUHSCQ-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.45
Rot. Bonds3

About 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline (PubChem CID 63448939) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
PubChem CID63448939
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BrNO2/c1-11-7-14(18)8-12(2)17(11)19-10-13-3-4-15-16(9-13)21-6-5-20-15/h3-4,7-9,19H,5-6,10H2,1-2H3
InChIKeyKTHIMWZHXUHSCQ-UHFFFAOYSA-N
XLogP4.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547184
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
4-bromo-N-[(4-ethylphenyl)methyl]-2,6-dimethylaniline
CID 63449116
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
6-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62121624
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 63448979
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
CID 55193295

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline (CID 63448939) is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline is Cc1cc(Br)cc(C)c1NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline?
The InChIKey is KTHIMWZHXUHSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-7-14(18)8-12(2)17(11)19-10-13-3-4-15-16(9-13)21-6-5-20-15/h3-4,7-9,19H,5-6,10H2,1-2H3.
What are the key properties of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline?
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline has a molecular weight of 348.24 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline is sourced from PubChem (CID 63448939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).