2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide

C17H27NO3 — CID 76559643

IUPAC2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
SMILESCOc1ccc(C(C[N+](C)(C)[O-])C2(O)CCCCC2)cc1
InChIInChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
InChIKeyLASJEFFANGIOGZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.05
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide

2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide (PubChem CID 76559643) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
PubChem CID76559643
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
SMILESCOc1ccc(C(C[N+](C)(C)[O-])C2(O)CCCCC2)cc1
InChIInChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
InChIKeyLASJEFFANGIOGZ-UHFFFAOYSA-N
XLogP3.05
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide (CID 76559643) is 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide is COc1ccc(C(C[N+](C)(C)[O-])C2(O)CCCCC2)cc1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
The InChIKey is LASJEFFANGIOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3.
What are the key properties of 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide has a molecular weight of 293.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide is sourced from PubChem (CID 76559643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).