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

C13H18BrNO2 — CID 117483712

IUPAC2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCCc1c2c(cc(Br)c1C(C)CN)OCCO2
InChIInChI=1S/C13H18BrNO2/c1-3-9-12(8(2)7-15)10(14)6-11-13(9)17-5-4-16-11/h6,8H,3-5,7,15H2,1-2H3
InChIKeyVSCXFJRBCJORQU-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.84
Rot. Bonds3

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

2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (PubChem CID 117483712) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.

Molecular Properties

Compound Name2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
PubChem CID117483712
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCCc1c2c(cc(Br)c1C(C)CN)OCCO2
InChIInChI=1S/C13H18BrNO2/c1-3-9-12(8(2)7-15)10(14)6-11-13(9)17-5-4-16-11/h6,8H,3-5,7,15H2,1-2H3
InChIKeyVSCXFJRBCJORQU-UHFFFAOYSA-N
XLogP2.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84713196
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117461064
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117441593
1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84815902
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
5-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117298493

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The IUPAC name of 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (CID 117483712) is 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.
What is the SMILES notation for 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The canonical SMILES for 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is CCc1c2c(cc(Br)c1C(C)CN)OCCO2.
What is the InChIKey of 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The InChIKey is VSCXFJRBCJORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-9-12(8(2)7-15)10(14)6-11-13(9)17-5-4-16-11/h6,8H,3-5,7,15H2,1-2H3.
What are the key properties of 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine has a molecular weight of 300.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is sourced from PubChem (CID 117483712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).