2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium

C17H28NO2+ — CID 4265463

IUPAC2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CCC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO2/c1-17(2)12-14(9-11-20-17)8-10-18-13-15-4-6-16(19-3)7-5-15/h4-7,14,18H,8-13H2,1-3H3/p+1
InChIKeyLGVHUYKGQMFWRQ-UHFFFAOYSA-O
MW278.42 g/mol
LogP2.35
Rot. Bonds6

About 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium

2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium (PubChem CID 4265463) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium
PubChem CID4265463
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CCC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO2/c1-17(2)12-14(9-11-20-17)8-10-18-13-15-4-6-16(19-3)7-5-15/h4-7,14,18H,8-13H2,1-3H3/p+1
InChIKeyLGVHUYKGQMFWRQ-UHFFFAOYSA-O
XLogP2.35
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
N-[2-(2,2-dimethyloxan-4-yl)ethyl]-1-(4-methoxyphenyl)methanimine
CID 3129817
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
N-[2-(2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2877768
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone
CID 13438549
(4-methoxyphenyl)methyl-propylazanium
CID 7959873
2-[(2,2-dimethyloxan-4-yl)amino]-1-(4-methoxyphenyl)ethanol
CID 13438548
2-[(4R)-2,2-dimethyloxan-4-yl]ethanamine
CID 919149
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 7088544

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium (CID 4265463) is 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CCC2CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is LGVHUYKGQMFWRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO2/c1-17(2)12-14(9-11-20-17)8-10-18-13-15-4-6-16(19-3)7-5-15/h4-7,14,18H,8-13H2,1-3H3/p+1.
What are the key properties of 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium?
2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 278.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyloxan-4-yl)ethyl-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 4265463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).