1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol

C14H21NO3 — CID 60903864

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
SMILESCCC(C)(C)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-4-14(2,3)15-8-11(16)10-5-6-12-13(7-10)18-9-17-12/h5-7,11,15-16H,4,8-9H2,1-3H3
InChIKeyPREFWWQUAMCJMB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.23
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol (PubChem CID 60903864) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
PubChem CID60903864
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
SMILESCCC(C)(C)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-4-14(2,3)15-8-11(16)10-5-6-12-13(7-10)18-9-17-12/h5-7,11,15-16H,4,8-9H2,1-3H3
InChIKeyPREFWWQUAMCJMB-UHFFFAOYSA-N
XLogP2.23
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
CID 62517096
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
CID 103746683
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide
CID 104580505
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methylanilino)ethanol
CID 60899161
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol (CID 60903864) is 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol is CCC(C)(C)NCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol?
The InChIKey is PREFWWQUAMCJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-14(2,3)15-8-11(16)10-5-6-12-13(7-10)18-9-17-12/h5-7,11,15-16H,4,8-9H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol has a molecular weight of 251.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol is sourced from PubChem (CID 60903864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).