3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol

C14H19NO5 — CID 82850374

IUPAC3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
SMILESOCC(O)COc1cc2c(cc1CNC1CC1)OCO2
InChIInChI=1S/C14H19NO5/c16-6-11(17)7-18-12-4-14-13(19-8-20-14)3-9(12)5-15-10-1-2-10/h3-4,10-11,15-17H,1-2,5-8H2
InChIKeyRUXHVMQOXAFZAQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.40
Rot. Bonds7

About 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol

3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol (PubChem CID 82850374) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
PubChem CID82850374
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
SMILESOCC(O)COc1cc2c(cc1CNC1CC1)OCO2
InChIInChI=1S/C14H19NO5/c16-6-11(17)7-18-12-4-14-13(19-8-20-14)3-9(12)5-15-10-1-2-10/h3-4,10-11,15-17H,1-2,5-8H2
InChIKeyRUXHVMQOXAFZAQ-UHFFFAOYSA-N
XLogP0.40
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol with MolForge

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Related Compounds

3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
CID 66047329
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 104804790
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
CID 112609889
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
3-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]propane-1,2-diol
CID 112609987
3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol
CID 112609791
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-piperidin-1-ylcyclohexan-1-amine
CID 146087537
1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991076
6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 102795052

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
The IUPAC name of 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol (CID 82850374) is 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol.
What is the SMILES notation for 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
The canonical SMILES for 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol is OCC(O)COc1cc2c(cc1CNC1CC1)OCO2.
What is the InChIKey of 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
The InChIKey is RUXHVMQOXAFZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c16-6-11(17)7-18-12-4-14-13(19-8-20-14)3-9(12)5-15-10-1-2-10/h3-4,10-11,15-17H,1-2,5-8H2.
What are the key properties of 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol has a molecular weight of 281.31 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 82850374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).