N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine

C14H18BrNO2 — CID 62704401

IUPACN-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine
SMILESCCNCC1CC1c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H18BrNO2/c1-2-16-8-10-5-11(10)9-6-12(15)14-13(7-9)17-3-4-18-14/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyTYVXKXXSJPAFLU-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.93
Rot. Bonds4

About N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine

N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine (PubChem CID 62704401) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine
PubChem CID62704401
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine
SMILESCCNCC1CC1c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H18BrNO2/c1-2-16-8-10-5-11(10)9-6-12(15)14-13(7-9)17-3-4-18-14/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyTYVXKXXSJPAFLU-UHFFFAOYSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine?
The IUPAC name of N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine (CID 62704401) is N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine is CCNCC1CC1c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine?
The InChIKey is TYVXKXXSJPAFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-16-8-10-5-11(10)9-6-12(15)14-13(7-9)17-3-4-18-14/h6-7,10-11,16H,2-5,8H2,1H3.
What are the key properties of N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine?
N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine has a molecular weight of 312.21 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine is sourced from PubChem (CID 62704401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).