2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol

C31H49NO4 — CID 58271423

IUPAC2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol
SMILESCOc1c(C)cc(C(CNCCCCCCOCCCCc2ccccc2C)OC)cc1C(C)(C)O
InChIInChI=1S/C31H49NO4/c1-24-15-9-10-16-26(24)17-11-14-20-36-19-13-8-7-12-18-32-23-29(34-5)27-21-25(2)30(35-6)28(22-27)31(3,4)33/h9-10,15-16,21-22,29,32-33H,7-8,11-14,17-20,23H2,1-6H3
InChIKeyHHALQUQBNBAOAX-UHFFFAOYSA-N
MW499.74 g/mol
LogP6.42
Rot. Bonds18

About 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol

2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol (PubChem CID 58271423) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol
PubChem CID58271423
Molecular FormulaC31H49NO4
Molecular Weight499.74 g/mol
Exact Mass499.37
IUPAC Name2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol
SMILESCOc1c(C)cc(C(CNCCCCCCOCCCCc2ccccc2C)OC)cc1C(C)(C)O
InChIInChI=1S/C31H49NO4/c1-24-15-9-10-16-26(24)17-11-14-20-36-19-13-8-7-12-18-32-23-29(34-5)27-21-25(2)30(35-6)28(22-27)31(3,4)33/h9-10,15-16,21-22,29,32-33H,7-8,11-14,17-20,23H2,1-6H3
InChIKeyHHALQUQBNBAOAX-UHFFFAOYSA-N
XLogP6.42
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methylphenyl)butoxy]phenol
CID 175374188
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
6-(4-methoxy-3,5-dimethylphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 83048538
1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 144984988
1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol
CID 60969294
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
1-(2-methoxyethoxy)-3-[2-(2-methylphenyl)ethylamino]propan-2-ol
CID 106990151
4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 13375593
1-(3-tert-butyl-4-methoxy-5-methylphenyl)-2-(methylamino)ethanol
CID 117382207
2-(4-methoxybutylamino)-1-naphthalen-2-ylethanol
CID 60969599
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 140555435

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol?
The IUPAC name of 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol (CID 58271423) is 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol.
What is the SMILES notation for 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol?
The canonical SMILES for 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol is COc1c(C)cc(C(CNCCCCCCOCCCCc2ccccc2C)OC)cc1C(C)(C)O.
What is the InChIKey of 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol?
The InChIKey is HHALQUQBNBAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO4/c1-24-15-9-10-16-26(24)17-11-14-20-36-19-13-8-7-12-18-32-23-29(34-5)27-21-25(2)30(35-6)28(22-27)31(3,4)33/h9-10,15-16,21-22,29,32-33H,7-8,11-14,17-20,23H2,1-6H3.
What are the key properties of 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol?
2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol has a molecular weight of 499.74 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[1-methoxy-2-[6-[4-(2-methylphenyl)butoxy]hexylamino]ethyl]-3-methylphenyl]propan-2-ol is sourced from PubChem (CID 58271423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).