(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol

C13H17NO3 — CID 145453443

IUPAC(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
SMILESCN(C)CC(O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-14(2)8-11(15)5-3-10-4-6-12-13(7-10)17-9-16-12/h3-7,11,15H,8-9H2,1-2H3/b5-3+
InChIKeyRSVLILQDALMOMZ-HWKANZROSA-N
MW235.28 g/mol
LogP1.35
Rot. Bonds4

About (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol

(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol (PubChem CID 145453443) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
PubChem CID145453443
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
SMILESCN(C)CC(O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-14(2)8-11(15)5-3-10-4-6-12-13(7-10)17-9-16-12/h3-7,11,15H,8-9H2,1-2H3/b5-3+
InChIKeyRSVLILQDALMOMZ-HWKANZROSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 76963433
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
CID 76911058
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol?
The IUPAC name of (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol (CID 145453443) is (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol?
The canonical SMILES for (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol is CN(C)CC(O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol?
The InChIKey is RSVLILQDALMOMZ-HWKANZROSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(2)8-11(15)5-3-10-4-6-12-13(7-10)17-9-16-12/h3-7,11,15H,8-9H2,1-2H3/b5-3+.
What are the key properties of (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol?
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol has a molecular weight of 235.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol is sourced from PubChem (CID 145453443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).