1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol

C16H18N2O3 — CID 81395922

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
SMILESC[C@@H](NCC(O)c1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C16H18N2O3/c1-11(12-4-6-17-7-5-12)18-9-14(19)13-2-3-15-16(8-13)21-10-20-15/h2-8,11,14,18-19H,9-10H2,1H3/t11-,14?/m1/s1
InChIKeyZGVPXFDINZDZPW-YNODCEANSA-N
MW286.33 g/mol
LogP2.19
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol (PubChem CID 81395922) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
PubChem CID81395922
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
SMILESC[C@@H](NCC(O)c1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C16H18N2O3/c1-11(12-4-6-17-7-5-12)18-9-14(19)13-2-3-15-16(8-13)21-10-20-15/h2-8,11,14,18-19H,9-10H2,1H3/t11-,14?/m1/s1
InChIKeyZGVPXFDINZDZPW-YNODCEANSA-N
XLogP2.19
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 95381551
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(4-fluorophenyl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81410736
(1S)-1-phenyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]ethanol
CID 93032010
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol (CID 81395922) is 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol is C[C@@H](NCC(O)c1ccc2c(c1)OCO2)c1ccncc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol?
The InChIKey is ZGVPXFDINZDZPW-YNODCEANSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(12-4-6-17-7-5-12)18-9-14(19)13-2-3-15-16(8-13)21-10-20-15/h2-8,11,14,18-19H,9-10H2,1H3/t11-,14?/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol has a molecular weight of 286.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol is sourced from PubChem (CID 81395922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).