2,2-diethoxy-1-(3-methoxyphenyl)ethanamine

C13H21NO3 — CID 79495192

IUPAC2,2-diethoxy-1-(3-methoxyphenyl)ethanamine
SMILESCCOC(OCC)C(N)c1cccc(OC)c1
InChIInChI=1S/C13H21NO3/c1-4-16-13(17-5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9,12-13H,4-5,14H2,1-3H3
InChIKeyAXBQURKGGHSEGT-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.09
Rot. Bonds7

About 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine

2,2-diethoxy-1-(3-methoxyphenyl)ethanamine (PubChem CID 79495192) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2,2-diethoxy-1-(3-methoxyphenyl)ethanamine
PubChem CID79495192
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2,2-diethoxy-1-(3-methoxyphenyl)ethanamine
SMILESCCOC(OCC)C(N)c1cccc(OC)c1
InChIInChI=1S/C13H21NO3/c1-4-16-13(17-5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9,12-13H,4-5,14H2,1-3H3
InChIKeyAXBQURKGGHSEGT-UHFFFAOYSA-N
XLogP2.09
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
CID 171161967
1-(3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 115785901
2-ethylsulfonyl-1-(3-methoxyphenyl)propan-1-amine
CID 82360005
2-ethoxy-2-(3-methoxyphenyl)acetaldehyde
CID 129199810
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722
1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
4-fluoro-4-(3-methoxyphenyl)butan-2-amine
CID 105450757
1-(2-ethoxyethoxy)-1-(3-methoxyphenyl)propan-2-amine
CID 55018409
2-(4-ethoxyphenoxy)-1-(3-methoxyphenyl)ethanamine
CID 16791340

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine (CID 79495192) is 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine is CCOC(OCC)C(N)c1cccc(OC)c1.
What is the InChIKey of 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine?
The InChIKey is AXBQURKGGHSEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-16-13(17-5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9,12-13H,4-5,14H2,1-3H3.
What are the key properties of 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine?
2,2-diethoxy-1-(3-methoxyphenyl)ethanamine has a molecular weight of 239.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 79495192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).