4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol

C18H21NO4 — CID 83973932

IUPAC4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
SMILESCCOc1cc(CC(CN)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C18H21NO4/c1-2-21-17-8-12(3-5-15(17)20)7-14(10-19)13-4-6-16-18(9-13)23-11-22-16/h3-6,8-9,14,20H,2,7,10-11,19H2,1H3
InChIKeyJDZFSBCOQHSFFF-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.80
Rot. Bonds6

About 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol

4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol (PubChem CID 83973932) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
PubChem CID83973932
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
SMILESCCOc1cc(CC(CN)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C18H21NO4/c1-2-21-17-8-12(3-5-15(17)20)7-14(10-19)13-4-6-16-18(9-13)23-11-22-16/h3-6,8-9,14,20H,2,7,10-11,19H2,1H3
InChIKeyJDZFSBCOQHSFFF-UHFFFAOYSA-N
XLogP2.80
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
4-[3-amino-2-(3-chloro-4-ethoxyphenyl)propyl]-2-chlorophenol
CID 83973519
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 83973950
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
4-[3-amino-2-(2,4-difluorophenyl)propyl]-2-ethoxyphenol
CID 83975161
4-(3-amino-2-pyridin-2-ylpropyl)-2-ethoxyphenol
CID 83975818
3-(3,4-diethoxyphenyl)-2-(4-ethylphenyl)propan-1-amine
CID 83973025
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethoxyphenyl)propan-1-amine
CID 82140667
2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83973945
4-[1-amino-3-(3-chloro-4-ethoxyphenyl)propan-2-yl]phenol
CID 83975417
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83973891
3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 82140141

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol?
The IUPAC name of 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol (CID 83973932) is 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol?
The canonical SMILES for 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol is CCOc1cc(CC(CN)c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol?
The InChIKey is JDZFSBCOQHSFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-21-17-8-12(3-5-15(17)20)7-14(10-19)13-4-6-16-18(9-13)23-11-22-16/h3-6,8-9,14,20H,2,7,10-11,19H2,1H3.
What are the key properties of 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol?
4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol has a molecular weight of 315.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol is sourced from PubChem (CID 83973932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).