1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol

C13H17NO3 — CID 54948756

IUPAC1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
SMILESCN(CC(O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H17NO3/c1-14(10-3-4-10)7-11(15)9-2-5-12-13(6-9)17-8-16-12/h2,5-6,10-11,15H,3-4,7-8H2,1H3
InChIKeyRNVQVTQZIOOTOK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.54
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol (PubChem CID 54948756) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
PubChem CID54948756
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
SMILESCN(CC(O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H17NO3/c1-14(10-3-4-10)7-11(15)9-2-5-12-13(6-9)17-8-16-12/h2,5-6,10-11,15H,3-4,7-8H2,1H3
InChIKeyRNVQVTQZIOOTOK-UHFFFAOYSA-N
XLogP1.54
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutan-2-yl)amino]ethanol
CID 54948959
1-(1,3-benzodioxol-5-yl)-2-[methyl(pentan-2-yl)amino]ethanol
CID 54949004
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
CID 82216448
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol
CID 82721409
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol (CID 54948756) is 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol is CN(CC(O)c1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol?
The InChIKey is RNVQVTQZIOOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(10-3-4-10)7-11(15)9-2-5-12-13(6-9)17-8-16-12/h2,5-6,10-11,15H,3-4,7-8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol has a molecular weight of 235.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol is sourced from PubChem (CID 54948756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).