4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride

C17H20ClNO4 — CID 2945729

IUPAC4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(CNCCc2ccc3c(c2)OCO3)ccc1O.Cl
InChIInChI=1S/C17H19NO4.ClH/c1-20-16-9-13(2-4-14(16)19)10-18-7-6-12-3-5-15-17(8-12)22-11-21-15;/h2-5,8-9,18-19H,6-7,10-11H2,1H3;1H
InChIKeyVZXVFELAYZQZCO-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.88
Rot. Bonds6

About 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride

4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride (PubChem CID 2945729) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride
PubChem CID2945729
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(CNCCc2ccc3c(c2)OCO3)ccc1O.Cl
InChIInChI=1S/C17H19NO4.ClH/c1-20-16-9-13(2-4-14(16)19)10-18-7-6-12-3-5-15-17(8-12)22-11-21-15;/h2-5,8-9,18-19H,6-7,10-11H2,1H3;1H
InChIKeyVZXVFELAYZQZCO-UHFFFAOYSA-N
XLogP2.88
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride (CID 2945729) is 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride is COc1cc(CNCCc2ccc3c(c2)OCO3)ccc1O.Cl.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride?
The InChIKey is VZXVFELAYZQZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.ClH/c1-20-16-9-13(2-4-14(16)19)10-18-7-6-12-3-5-15-17(8-12)22-11-21-15;/h2-5,8-9,18-19H,6-7,10-11H2,1H3;1H.
What are the key properties of 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride?
4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride has a molecular weight of 337.80 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxyphenol;hydrochloride is sourced from PubChem (CID 2945729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).