4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol

C17H19NO3 — CID 43204652

IUPAC4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
SMILESCC(NCC1COc2ccccc2O1)c1ccc(O)cc1
InChIInChI=1S/C17H19NO3/c1-12(13-6-8-14(19)9-7-13)18-10-15-11-20-16-4-2-3-5-17(16)21-15/h2-9,12,15,18-19H,10-11H2,1H3
InChIKeyLJKBNZMVLHMFKI-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.88
Rot. Bonds4

About 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol

4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol (PubChem CID 43204652) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
PubChem CID43204652
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
SMILESCC(NCC1COc2ccccc2O1)c1ccc(O)cc1
InChIInChI=1S/C17H19NO3/c1-12(13-6-8-14(19)9-7-13)18-10-15-11-20-16-4-2-3-5-17(16)21-15/h2-9,12,15,18-19H,10-11H2,1H3
InChIKeyLJKBNZMVLHMFKI-UHFFFAOYSA-N
XLogP2.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 43204657
(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine
CID 97229124
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 64988585
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
CID 125480047
1-cyclohexyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)ethanamine
CID 43769170
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)nonan-2-amine
CID 43130020
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol?
The IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol (CID 43204652) is 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol?
The canonical SMILES for 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol is CC(NCC1COc2ccccc2O1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol?
The InChIKey is LJKBNZMVLHMFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(13-6-8-14(19)9-7-13)18-10-15-11-20-16-4-2-3-5-17(16)21-15/h2-9,12,15,18-19H,10-11H2,1H3.
What are the key properties of 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol?
4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol has a molecular weight of 285.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 43204652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).