2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium

C20H28NO4+ — CID 36690918

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
SMILESCOc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC
InChIInChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/t17-/m1/s1
InChIKeyHXLAFSUPPDYFEO-QGZVFWFLSA-O
MW346.45 g/mol
LogP1.56
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium (PubChem CID 36690918) has the molecular formula C20H28NO4+ and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
PubChem CID36690918
Molecular FormulaC20H28NO4+
Molecular Weight346.45 g/mol
Exact Mass346.20
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
SMILESCOc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC
InChIInChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/t17-/m1/s1
InChIKeyHXLAFSUPPDYFEO-QGZVFWFLSA-O
XLogP1.56
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 8017012
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-3,3-dideuterio-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 161010937
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-5,5-dideuterio-1-(3-methylphenoxy)hexan-2-ol);5,5-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol;bis(5,5-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(5,5-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 158056747
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol
CID 97356999
3,3,5,5,6,6-hexadeuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
CID 158056743
1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
CID 161010917
1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol
CID 161010895
6-[3,4-bis(trideuteriomethoxy)phenyl]-3,3,5,5,6,6-hexadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 158056746
1-(3-methylphenoxy)butan-2-ol
CID 13089920
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
4-methoxy-1-(3-methylphenoxy)butan-2-ol
CID 117236744

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium (CID 36690918) is 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium is COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium?
The InChIKey is HXLAFSUPPDYFEO-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium has a molecular weight of 346.45 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium is sourced from PubChem (CID 36690918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).