6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C16H23BrN2O2 — CID 43681754

IUPAC6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)C1CCCN(C)C1
InChIInChI=1S/C16H23BrN2O2/c1-11(12-4-3-5-19(2)10-12)18-14-9-16-15(8-13(14)17)20-6-7-21-16/h8-9,11-12,18H,3-7,10H2,1-2H3
InChIKeyVMZLAEAYJXCHQK-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.36
Rot. Bonds3

About 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43681754) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43681754
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)C1CCCN(C)C1
InChIInChI=1S/C16H23BrN2O2/c1-11(12-4-3-5-19(2)10-12)18-14-9-16-15(8-13(14)17)20-6-7-21-16/h8-9,11-12,18H,3-7,10H2,1-2H3
InChIKeyVMZLAEAYJXCHQK-UHFFFAOYSA-N
XLogP3.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-(1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681820
2-bromo-4-chloro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 81263405
N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43307584
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine
CID 65070164
3-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43307884
2-chloro-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43308733
2-[(dimethylamino)methyl]-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43750067
2,6-dimethyl-3-[1-(1-methylpiperidin-3-yl)ethylamino]phenol
CID 43741661
2-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43307860
3-iodo-2-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 113368981
2-bromo-5-chloro-4-methyl-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 104722437
4-iodo-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43308680

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43681754) is 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is CC(Nc1cc2c(cc1Br)OCCO2)C1CCCN(C)C1.
What is the InChIKey of 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is VMZLAEAYJXCHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11(12-4-3-5-19(2)10-12)18-14-9-16-15(8-13(14)17)20-6-7-21-16/h8-9,11-12,18H,3-7,10H2,1-2H3.
What are the key properties of 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 355.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43681754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).