3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride

C21H30ClNO4 — CID 110185530

IUPAC3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride
SMILESCOc1cccc(CCC[NH2+]C(C)C(O)c2ccc(O)c(C)c2)c1OC.[Cl-]
InChIInChI=1S/C21H29NO4.ClH/c1-14-13-17(10-11-18(14)23)20(24)15(2)22-12-6-8-16-7-5-9-19(25-3)21(16)26-4;/h5,7,9-11,13,15,20,22-24H,6,8,12H2,1-4H3;1H
InChIKeyFDTDNTLORUXIDU-UHFFFAOYSA-N
MW395.93 g/mol
LogP-0.66
Rot. Bonds9

About 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride

3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride (PubChem CID 110185530) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride
PubChem CID110185530
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride
SMILESCOc1cccc(CCC[NH2+]C(C)C(O)c2ccc(O)c(C)c2)c1OC.[Cl-]
InChIInChI=1S/C21H29NO4.ClH/c1-14-13-17(10-11-18(14)23)20(24)15(2)22-12-6-8-16-7-5-9-19(25-3)21(16)26-4;/h5,7,9-11,13,15,20,22-24H,6,8,12H2,1-4H3;1H
InChIKeyFDTDNTLORUXIDU-UHFFFAOYSA-N
XLogP-0.66
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride
CID 110186082
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
CID 110185524
3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride
CID 110185116
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184275
1-(4-chlorophenyl)-2-[(2,3-dimethoxyphenyl)methylamino]propan-1-ol
CID 111478472
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
1,2-dimethoxy-3-[4-(3-methoxyphenyl)butyl]benzene;methanol
CID 70089547
5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene
CID 163048093
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
4-[(1S,2R)-1-hydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenol
CID 744362

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride?
The IUPAC name of 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride (CID 110185530) is 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride is COc1cccc(CCC[NH2+]C(C)C(O)c2ccc(O)c(C)c2)c1OC.[Cl-].
What is the InChIKey of 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride?
The InChIKey is FDTDNTLORUXIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4.ClH/c1-14-13-17(10-11-18(14)23)20(24)15(2)22-12-6-8-16-7-5-9-19(25-3)21(16)26-4;/h5,7,9-11,13,15,20,22-24H,6,8,12H2,1-4H3;1H.
What are the key properties of 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride?
3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride has a molecular weight of 395.93 g/mol, XLogP of -0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride is sourced from PubChem (CID 110185530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).