2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol

C11H15NO4 — CID 115572492

IUPAC2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
SMILESCOc1cc(CNCCO)cc2c1OCO2
InChIInChI=1S/C11H15NO4/c1-14-9-4-8(6-12-2-3-13)5-10-11(9)16-7-15-10/h4-5,12-13H,2-3,6-7H2,1H3
InChIKeyBKSIDKSXUNGUCT-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.51
Rot. Bonds5

About 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol

2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol (PubChem CID 115572492) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
PubChem CID115572492
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
SMILESCOc1cc(CNCCO)cc2c1OCO2
InChIInChI=1S/C11H15NO4/c1-14-9-4-8(6-12-2-3-13)5-10-11(9)16-7-15-10/h4-5,12-13H,2-3,6-7H2,1H3
InChIKeyBKSIDKSXUNGUCT-UHFFFAOYSA-N
XLogP0.51
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.51
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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Related Compounds

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067
3-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]pentan-1-ol
CID 115689768
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 103528019
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
The IUPAC name of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol (CID 115572492) is 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol.
What is the SMILES notation for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
The canonical SMILES for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol is COc1cc(CNCCO)cc2c1OCO2.
What is the InChIKey of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
The InChIKey is BKSIDKSXUNGUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-14-9-4-8(6-12-2-3-13)5-10-11(9)16-7-15-10/h4-5,12-13H,2-3,6-7H2,1H3.
What are the key properties of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol has a molecular weight of 225.24 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol is sourced from PubChem (CID 115572492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).