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

C13H18FNO3 — CID 117391135

IUPAC1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine
SMILESCOc1c(F)cc2c(c1CC(C)(C)N)OCCO2
InChIInChI=1S/C13H18FNO3/c1-13(2,15)7-8-11(16-3)9(14)6-10-12(8)18-5-4-17-10/h6H,4-5,7,15H2,1-3H3
InChIKeyACVLWYKMJZXWPN-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.89
Rot. Bonds3

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

1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine (PubChem CID 117391135) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine
PubChem CID117391135
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine
SMILESCOc1c(F)cc2c(c1CC(C)(C)N)OCCO2
InChIInChI=1S/C13H18FNO3/c1-13(2,15)7-8-11(16-3)9(14)6-10-12(8)18-5-4-17-10/h6H,4-5,7,15H2,1-3H3
InChIKeyACVLWYKMJZXWPN-UHFFFAOYSA-N
XLogP1.89
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117354974
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117323267
3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-amine
CID 117326589
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
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117468385
1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpropan-2-amine
CID 117381667
1-(3-fluoro-2,6-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117327192
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
5-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-3-amine
CID 117416700
2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117395984
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine (CID 117391135) is 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine is COc1c(F)cc2c(c1CC(C)(C)N)OCCO2.
What is the InChIKey of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine?
The InChIKey is ACVLWYKMJZXWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,15)7-8-11(16-3)9(14)6-10-12(8)18-5-4-17-10/h6H,4-5,7,15H2,1-3H3.
What are the key properties of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine?
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine has a molecular weight of 255.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 117391135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).