2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine

C12H16BrNO3 — CID 117486400

IUPAC2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
SMILESCOc1c(Br)cc2c(c1C(C)CN)OCCO2
InChIInChI=1S/C12H16BrNO3/c1-7(6-14)10-11(15-2)8(13)5-9-12(10)17-4-3-16-9/h5,7H,3-4,6,14H2,1-2H3
InChIKeyGZQVTOJUEBYBRE-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.29
Rot. Bonds3

About 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine

2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine (PubChem CID 117486400) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine.

Molecular Properties

Compound Name2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
PubChem CID117486400
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
SMILESCOc1c(Br)cc2c(c1C(C)CN)OCCO2
InChIInChI=1S/C12H16BrNO3/c1-7(6-14)10-11(15-2)8(13)5-9-12(10)17-4-3-16-9/h5,7H,3-4,6,14H2,1-2H3
InChIKeyGZQVTOJUEBYBRE-UHFFFAOYSA-N
XLogP2.29
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117488076
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117461064
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117429610
2-(5-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117488073
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 117466605
2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117395984

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The IUPAC name of 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine (CID 117486400) is 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine.
What is the SMILES notation for 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The canonical SMILES for 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine is COc1c(Br)cc2c(c1C(C)CN)OCCO2.
What is the InChIKey of 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The InChIKey is GZQVTOJUEBYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7(6-14)10-11(15-2)8(13)5-9-12(10)17-4-3-16-9/h5,7H,3-4,6,14H2,1-2H3.
What are the key properties of 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine has a molecular weight of 302.17 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine is sourced from PubChem (CID 117486400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).