1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol

C17H25NO4 — CID 78782654

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
SMILESC=C(C)CN(CC)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-4-18(8-13(2)3)9-15(19)11-20-10-14-5-6-16-17(7-14)22-12-21-16/h5-7,15,19H,2,4,8-12H2,1,3H3
InChIKeyBLIJKJDZNJWAKN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.19
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol (PubChem CID 78782654) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
PubChem CID78782654
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
SMILESC=C(C)CN(CC)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-4-18(8-13(2)3)9-15(19)11-20-10-14-5-6-16-17(7-14)22-12-21-16/h5-7,15,19H,2,4,8-12H2,1,3H3
InChIKeyBLIJKJDZNJWAKN-UHFFFAOYSA-N
XLogP2.19
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole
CID 65011161
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 78793234
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 124818957
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol (CID 78782654) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol is C=C(C)CN(CC)CC(O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol?
The InChIKey is BLIJKJDZNJWAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-18(8-13(2)3)9-15(19)11-20-10-14-5-6-16-17(7-14)22-12-21-16/h5-7,15,19H,2,4,8-12H2,1,3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol has a molecular weight of 307.39 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol is sourced from PubChem (CID 78782654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).