1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol

C15H13Cl2NO3 — CID 60901147

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol
SMILESOC(CNc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13Cl2NO3/c16-10-2-1-3-11(15(10)17)18-7-12(19)9-4-5-13-14(6-9)21-8-20-13/h1-6,12,18-19H,7-8H2
InChIKeyVLDLJNHNKJGWEL-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.87
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol (PubChem CID 60901147) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol
PubChem CID60901147
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol
SMILESOC(CNc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13Cl2NO3/c16-10-2-1-3-11(15(10)17)18-7-12(19)9-4-5-13-14(6-9)21-8-20-13/h1-6,12,18-19H,7-8H2
InChIKeyVLDLJNHNKJGWEL-UHFFFAOYSA-N
XLogP3.87
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2,3-dichlorophenyl)ethanol
CID 107307427
1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol
CID 107606301
1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol
CID 60899628
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
1-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methylanilino)ethanol
CID 60899161
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
1-(2-chlorophenyl)-2-(2,3-dichloroanilino)ethanol
CID 60900575
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
CID 60901511
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016
(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-(2,3-dichloroanilino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol (CID 60901147) is 1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol is OC(CNc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol?
The InChIKey is VLDLJNHNKJGWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c16-10-2-1-3-11(15(10)17)18-7-12(19)9-4-5-13-14(6-9)21-8-20-13/h1-6,12,18-19H,7-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol has a molecular weight of 326.18 g/mol, XLogP of 3.87, 4 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-(2,3-dichloroanilino)ethanol is sourced from PubChem (CID 60901147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).