2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium

C21H30NO4+ — CID 8017012

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
SMILESCOc1ccc(CC[NH2+]C[C@@H](O)COc2c(C)cccc2C)cc1OC
InChIInChI=1S/C21H29NO4/c1-15-6-5-7-16(2)21(15)26-14-18(23)13-22-11-10-17-8-9-19(24-3)20(12-17)25-4/h5-9,12,18,22-23H,10-11,13-14H2,1-4H3/p+1/t18-/m1/s1
InChIKeyOXGMHVQJBSWRNK-GOSISDBHSA-O
MW360.47 g/mol
LogP1.87
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium (PubChem CID 8017012) has the molecular formula C21H30NO4+ and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
PubChem CID8017012
Molecular FormulaC21H30NO4+
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
SMILESCOc1ccc(CC[NH2+]C[C@@H](O)COc2c(C)cccc2C)cc1OC
InChIInChI=1S/C21H29NO4/c1-15-6-5-7-16(2)21(15)26-14-18(23)13-22-11-10-17-8-9-19(24-3)20(12-17)25-4/h5-9,12,18,22-23H,10-11,13-14H2,1-4H3/p+1/t18-/m1/s1
InChIKeyOXGMHVQJBSWRNK-GOSISDBHSA-O
XLogP1.87
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 51.87
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-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
CID 36690918
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
2-(3,4-dimethoxyphenyl)ethyl-(2-methoxy-2-phenylethyl)azanium chloride
CID 110176932
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 2532633
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6988830
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7733701
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-(2-methylphenoxy)propyl]propanamide
CID 84564084
4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604
1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene
CID 115956901
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium (CID 8017012) is 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium is COc1ccc(CC[NH2+]C[C@@H](O)COc2c(C)cccc2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium?
The InChIKey is OXGMHVQJBSWRNK-GOSISDBHSA-O. The full InChI is InChI=1S/C21H29NO4/c1-15-6-5-7-16(2)21(15)26-14-18(23)13-22-11-10-17-8-9-19(24-3)20(12-17)25-4/h5-9,12,18,22-23H,10-11,13-14H2,1-4H3/p+1/t18-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium has a molecular weight of 360.47 g/mol, XLogP of 1.87, 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)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium is sourced from PubChem (CID 8017012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).