2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride

C13H22ClNO3 — CID 17291954

IUPAC2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCCOc1ccc(CNCCO)cc1OCC.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-3-16-12-6-5-11(10-14-7-8-15)9-13(12)17-4-2;/h5-6,9,14-15H,3-4,7-8,10H2,1-2H3;1H
InChIKeyOTTPEMBZSXLCJI-UHFFFAOYSA-N
MW275.78 g/mol
LogP1.99
Rot. Bonds8

About 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride

2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride (PubChem CID 17291954) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
PubChem CID17291954
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCCOc1ccc(CNCCO)cc1OCC.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-3-16-12-6-5-11(10-14-7-8-15)9-13(12)17-4-2;/h5-6,9,14-15H,3-4,7-8,10H2,1-2H3;1H
InChIKeyOTTPEMBZSXLCJI-UHFFFAOYSA-N
XLogP1.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211681
2-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methylamino]ethanol
CID 39291383
4-[2-ethoxy-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63056902
2-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
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CID 17214182
5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
2-[3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propylamino]ethanol
CID 17214095
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
CID 29242019

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride (CID 17291954) is 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride is CCOc1ccc(CNCCO)cc1OCC.Cl.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride?
The InChIKey is OTTPEMBZSXLCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-3-16-12-6-5-11(10-14-7-8-15)9-13(12)17-4-2;/h5-6,9,14-15H,3-4,7-8,10H2,1-2H3;1H.
What are the key properties of 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride?
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 17291954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).