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

C16H17NO4 — CID 61045491

IUPAC2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
SMILESCOc1ccc(NC(CO)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4/c1-19-13-5-3-12(4-6-13)17-14(9-18)11-2-7-15-16(8-11)21-10-20-15/h2-8,14,17-18H,9-10H2,1H3
InChIKeyYHEPDYSQCLKVSJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.57
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol (PubChem CID 61045491) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
PubChem CID61045491
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
SMILESCOc1ccc(NC(CO)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4/c1-19-13-5-3-12(4-6-13)17-14(9-18)11-2-7-15-16(8-11)21-10-20-15/h2-8,14,17-18H,9-10H2,1H3
InChIKeyYHEPDYSQCLKVSJ-UHFFFAOYSA-N
XLogP2.57
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopropylphenyl)-2-(4-methoxyanilino)ethanol
CID 79973388
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046992
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide
CID 46872529
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
CID 7082120
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol (CID 61045491) is 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol is COc1ccc(NC(CO)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol?
The InChIKey is YHEPDYSQCLKVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-13-5-3-12(4-6-13)17-14(9-18)11-2-7-15-16(8-11)21-10-20-15/h2-8,14,17-18H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol?
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol has a molecular weight of 287.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol is sourced from PubChem (CID 61045491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).