1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol

C15H13ClINO3 — CID 107606301

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol
SMILESOC(CNc1ccc(I)cc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13ClINO3/c16-11-6-10(17)2-3-12(11)18-7-13(19)9-1-4-14-15(5-9)21-8-20-14/h1-6,13,18-19H,7-8H2
InChIKeyIMKJKSBRAJPALK-UHFFFAOYSA-N
MW417.63 g/mol
LogP3.82
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol (PubChem CID 107606301) has the molecular formula C15H13ClINO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol
PubChem CID107606301
Molecular FormulaC15H13ClINO3
Molecular Weight417.63 g/mol
Exact Mass416.96
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol
SMILESOC(CNc1ccc(I)cc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13ClINO3/c16-11-6-10(17)2-3-12(11)18-7-13(19)9-1-4-14-15(5-9)21-8-20-14/h1-6,13,18-19H,7-8H2
InChIKeyIMKJKSBRAJPALK-UHFFFAOYSA-N
XLogP3.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol
CID 60899628
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol
CID 60901147
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-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
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-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol (CID 107606301) is 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol is OC(CNc1ccc(I)cc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol?
The InChIKey is IMKJKSBRAJPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClINO3/c16-11-6-10(17)2-3-12(11)18-7-13(19)9-1-4-14-15(5-9)21-8-20-14/h1-6,13,18-19H,7-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol has a molecular weight of 417.63 g/mol, XLogP of 3.82, 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-chloro-4-iodoanilino)ethanol is sourced from PubChem (CID 107606301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).