6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol

C15H15NO3 — CID 16719412

IUPAC6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol
SMILESNc1cccc(CCc2cc(O)c3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO3/c16-12-3-1-2-10(6-12)4-5-11-7-13(17)15-14(8-11)18-9-19-15/h1-3,6-8,17H,4-5,9,16H2
InChIKeyMYDLUZRCABNMST-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.49
Rot. Bonds3

About 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol

6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol (PubChem CID 16719412) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol
PubChem CID16719412
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol
SMILESNc1cccc(CCc2cc(O)c3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO3/c16-12-3-1-2-10(6-12)4-5-11-7-13(17)15-14(8-11)18-9-19-15/h1-3,6-8,17H,4-5,9,16H2
InChIKeyMYDLUZRCABNMST-UHFFFAOYSA-N
XLogP2.49
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4,5-dihydroxy-2-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-5-[2-(7-hydroxy-1,3-benzodioxol-5-yl)ethyl]benzene-1,2-diol
CID 172870634
2-[2-(3-aminophenyl)ethyl]benzene-1,4-diol
CID 54515900
2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol
CID 172871025
3-(3-aminophenyl)propan-1-ol
CID 10103334
2-amino-5-[(3-aminophenyl)methyl]phenol
CID 23106868
6-(piperidin-2-ylmethyl)-1,3-benzodioxol-4-ol
CID 117342511
2-amino-4-[(3-aminophenyl)methyl]phenol
CID 23106855
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline
CID 116925789
3-[2-(dimethylamino)ethyl]aniline
CID 28720801
3-(2-thiophen-2-ylethyl)aniline
CID 170738786
2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172763547
3-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol?
The IUPAC name of 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol (CID 16719412) is 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol is Nc1cccc(CCc2cc(O)c3c(c2)OCO3)c1.
What is the InChIKey of 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol?
The InChIKey is MYDLUZRCABNMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c16-12-3-1-2-10(6-12)4-5-11-7-13(17)15-14(8-11)18-9-19-15/h1-3,6-8,17H,4-5,9,16H2.
What are the key properties of 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol?
6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol has a molecular weight of 257.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-aminophenyl)ethyl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 16719412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).