2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol

C20H18N2O3 — CID 90220993

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
SMILESOCC(Nc1cncc(-c2ccc3c(c2)OCO3)c1)c1ccccc1
InChIInChI=1S/C20H18N2O3/c23-12-18(14-4-2-1-3-5-14)22-17-8-16(10-21-11-17)15-6-7-19-20(9-15)25-13-24-19/h1-11,18,22-23H,12-13H2
InChIKeyIINMZUAIEQABDF-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.62
Rot. Bonds5

About 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol

2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 90220993) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
PubChem CID90220993
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
SMILESOCC(Nc1cncc(-c2ccc3c(c2)OCO3)c1)c1ccccc1
InChIInChI=1S/C20H18N2O3/c23-12-18(14-4-2-1-3-5-14)22-17-8-16(10-21-11-17)15-6-7-19-20(9-15)25-13-24-19/h1-11,18,22-23H,12-13H2
InChIKeyIINMZUAIEQABDF-UHFFFAOYSA-N
XLogP3.62
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-chlorophenyl)-3-pyridinyl]amino]-2-phenylethanol
CID 123984384
2-[[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]amino]-2-phenylethanol
CID 123610587
2-[[5-(3-methylsulfanyl-1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 90220836
5-(1,3-benzodioxol-5-yl)-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
CID 58833146
3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid
CID 82543122
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046992
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
2-methoxy-4-[5-(1-phenylbutylamino)-3-pyridinyl]phenol
CID 11163875
5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 58833072
2-[[2-[[5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylethyl]amino]ethanol
CID 90220920
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol (CID 90220993) is 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol is OCC(Nc1cncc(-c2ccc3c(c2)OCO3)c1)c1ccccc1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
The InChIKey is IINMZUAIEQABDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-12-18(14-4-2-1-3-5-14)22-17-8-16(10-21-11-17)15-6-7-19-20(9-15)25-13-24-19/h1-11,18,22-23H,12-13H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 334.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 90220993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).