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

C12H16FNO3 — CID 117354974

IUPAC3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
SMILESCOc1c(F)cc2c(c1CCCN)OCCO2
InChIInChI=1S/C12H16FNO3/c1-15-11-8(3-2-4-14)12-10(7-9(11)13)16-5-6-17-12/h7H,2-6,14H2,1H3
InChIKeyLLGCYEWXOIJOBJ-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.50
Rot. Bonds4

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

3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine (PubChem CID 117354974) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
PubChem CID117354974
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
SMILESCOc1c(F)cc2c(c1CCCN)OCCO2
InChIInChI=1S/C12H16FNO3/c1-15-11-8(3-2-4-14)12-10(7-9(11)13)16-5-6-17-12/h7H,2-6,14H2,1H3
InChIKeyLLGCYEWXOIJOBJ-UHFFFAOYSA-N
XLogP1.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-amine
CID 117326589
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine
CID 117391135
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
O-[2-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)ethyl]hydroxylamine
CID 117329917
[1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexyl]methanamine
CID 117476076
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
3-(3,6-difluoro-2-methoxyphenyl)propan-1-amine
CID 117290010
2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117395984
4-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-5-amine
CID 117416678
5-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-3-amine
CID 117416700

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The IUPAC name of 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine (CID 117354974) is 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine.
What is the SMILES notation for 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The canonical SMILES for 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine is COc1c(F)cc2c(c1CCCN)OCCO2.
What is the InChIKey of 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
The InChIKey is LLGCYEWXOIJOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-15-11-8(3-2-4-14)12-10(7-9(11)13)16-5-6-17-12/h7H,2-6,14H2,1H3.
What are the key properties of 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine?
3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine has a molecular weight of 241.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine is sourced from PubChem (CID 117354974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).