4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol

C17H19NO3 — CID 43689442

IUPAC4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
SMILESCC(NC(C)c1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C17H19NO3/c1-11(13-3-6-15(19)7-4-13)18-12(2)14-5-8-16-17(9-14)21-10-20-16/h3-9,11-12,18-19H,10H2,1-2H3
InChIKeyZXQHXTTXMHIFFS-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.53
Rot. Bonds4

About 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol

4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol (PubChem CID 43689442) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
PubChem CID43689442
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
SMILESCC(NC(C)c1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C17H19NO3/c1-11(13-3-6-15(19)7-4-13)18-12(2)14-5-8-16-17(9-14)21-10-20-16/h3-9,11-12,18-19H,10H2,1-2H3
InChIKeyZXQHXTTXMHIFFS-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-N-[1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 43685007
2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
CID 43403044
1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine
CID 81355040
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43685872
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 63990132

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol?
The IUPAC name of 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol (CID 43689442) is 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol.
What is the SMILES notation for 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol?
The canonical SMILES for 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol is CC(NC(C)c1ccc2c(c1)OCO2)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol?
The InChIKey is ZXQHXTTXMHIFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11(13-3-6-15(19)7-4-13)18-12(2)14-5-8-16-17(9-14)21-10-20-16/h3-9,11-12,18-19H,10H2,1-2H3.
What are the key properties of 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol?
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol has a molecular weight of 285.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol is sourced from PubChem (CID 43689442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).