2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine

C14H17F2NO2 — CID 168896187

IUPAC2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)OCO2)C1CC(F)(F)C1
InChIInChI=1S/C14H17F2NO2/c1-17-11(10-6-14(15,16)7-10)4-9-2-3-12-13(5-9)19-8-18-12/h2-3,5,10-11,17H,4,6-8H2,1H3
InChIKeyUJEFPRFRNSIFIN-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.59
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine

2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine (PubChem CID 168896187) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine
PubChem CID168896187
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)OCO2)C1CC(F)(F)C1
InChIInChI=1S/C14H17F2NO2/c1-17-11(10-6-14(15,16)7-10)4-9-2-3-12-13(5-9)19-8-18-12/h2-3,5,10-11,17H,4,6-8H2,1H3
InChIKeyUJEFPRFRNSIFIN-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-methyl-1-pyrrolidin-3-ylethanamine
CID 68690965
2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine
CID 168896110
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
2-(1,3-benzodioxol-5-yl)-1-(1-bicyclo[2.1.0]pentanyl)-N-methylethanamine
CID 168896033
2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine
CID 168896172
3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
CID 59668159
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine (CID 168896187) is 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine is CNC(Cc1ccc2c(c1)OCO2)C1CC(F)(F)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine?
The InChIKey is UJEFPRFRNSIFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-17-11(10-6-14(15,16)7-10)4-9-2-3-12-13(5-9)19-8-18-12/h2-3,5,10-11,17H,4,6-8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine?
2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine has a molecular weight of 269.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine is sourced from PubChem (CID 168896187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).