2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium

C17H28NO2+ — CID 6934390

IUPAC2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
SMILESCC[C@]1(C)C[C@@](CC[NH3+])(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3/p+1/t16-,17+/m1/s1
InChIKeyJSZSRSVBYOBTJA-SJORKVTESA-O
MW278.42 g/mol
LogP2.54
Rot. Bonds5

About 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium

2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium (PubChem CID 6934390) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium.

Molecular Properties

Compound Name2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
PubChem CID6934390
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
SMILESCC[C@]1(C)C[C@@](CC[NH3+])(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3/p+1/t16-,17+/m1/s1
InChIKeyJSZSRSVBYOBTJA-SJORKVTESA-O
XLogP2.54
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium?
The IUPAC name of 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium (CID 6934390) is 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium.
What is the SMILES notation for 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium?
The canonical SMILES for 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium is CC[C@]1(C)C[C@@](CC[NH3+])(c2ccc(OC)cc2)CCO1.
What is the InChIKey of 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium?
The InChIKey is JSZSRSVBYOBTJA-SJORKVTESA-O. The full InChI is InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3/p+1/t16-,17+/m1/s1.
What are the key properties of 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium?
2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium has a molecular weight of 278.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium is sourced from PubChem (CID 6934390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).