2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium

C24H42NO2+ — CID 7088544

IUPAC2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium
SMILESCC(C)CC[C@@]1(CC[NH2+]Cc2ccc(OC(C)C)cc2)CCOC(C)(C)C1
InChIInChI=1S/C24H41NO2/c1-19(2)11-12-24(14-16-26-23(5,6)18-24)13-15-25-17-21-7-9-22(10-8-21)27-20(3)4/h7-10,19-20,25H,11-18H2,1-6H3/p+1/t24-/m1/s1
InChIKeyXIPHEVSTVZMQGN-XMMPIXPASA-O
MW376.61 g/mol
LogP4.94
Rot. Bonds10

About 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium

2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium (PubChem CID 7088544) has the molecular formula C24H42NO2+ and a molecular weight of 376.61 g/mol. Its IUPAC name is 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium
PubChem CID7088544
Molecular FormulaC24H42NO2+
Molecular Weight376.61 g/mol
Exact Mass376.32
IUPAC Name2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium
SMILESCC(C)CC[C@@]1(CC[NH2+]Cc2ccc(OC(C)C)cc2)CCOC(C)(C)C1
InChIInChI=1S/C24H41NO2/c1-19(2)11-12-24(14-16-26-23(5,6)18-24)13-15-25-17-21-7-9-22(10-8-21)27-20(3)4/h7-10,19-20,25H,11-18H2,1-6H3/p+1/t24-/m1/s1
InChIKeyXIPHEVSTVZMQGN-XMMPIXPASA-O
XLogP4.94
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium with MolForge

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Related Compounds

2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 7091208
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
CID 3754974
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3761760
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(2-fluorophenyl)methyl]azanium
CID 7707917
benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7091186
[4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7069776
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium
CID 4265463
1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine
CID 4552064
2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
CID 4979378
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium?
The IUPAC name of 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium (CID 7088544) is 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium.
What is the SMILES notation for 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium?
The canonical SMILES for 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium is CC(C)CC[C@@]1(CC[NH2+]Cc2ccc(OC(C)C)cc2)CCOC(C)(C)C1.
What is the InChIKey of 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium?
The InChIKey is XIPHEVSTVZMQGN-XMMPIXPASA-O. The full InChI is InChI=1S/C24H41NO2/c1-19(2)11-12-24(14-16-26-23(5,6)18-24)13-15-25-17-21-7-9-22(10-8-21)27-20(3)4/h7-10,19-20,25H,11-18H2,1-6H3/p+1/t24-/m1/s1.
What are the key properties of 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium?
2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium has a molecular weight of 376.61 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium is sourced from PubChem (CID 7088544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).