3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine

C12H16FNO3 — CID 117354821

IUPAC3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCOc1c(C(C)CCN)cc2c(c1F)OCO2
InChIInChI=1S/C12H16FNO3/c1-7(3-4-14)8-5-9-12(17-6-16-9)10(13)11(8)15-2/h5,7H,3-4,6,14H2,1-2H3
InChIKeyJHVWLERTEDRQJP-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.02
Rot. Bonds4

About 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine

3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 117354821) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID117354821
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCOc1c(C(C)CCN)cc2c(c1F)OCO2
InChIInChI=1S/C12H16FNO3/c1-7(3-4-14)8-5-9-12(17-6-16-9)10(13)11(8)15-2/h5,7H,3-4,6,14H2,1-2H3
InChIKeyJHVWLERTEDRQJP-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
6-(4-aminobutan-2-yl)-2,4-difluoro-3-methoxyphenol
CID 84794194
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-amine
CID 117326589
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine (CID 117354821) is 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine is COc1c(C(C)CCN)cc2c(c1F)OCO2.
What is the InChIKey of 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is JHVWLERTEDRQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-7(3-4-14)8-5-9-12(17-6-16-9)10(13)11(8)15-2/h5,7H,3-4,6,14H2,1-2H3.
What are the key properties of 3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 241.26 g/mol, XLogP of 2.02, 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-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 117354821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).