(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide

C12H23NO2 — CID 71520154

IUPAC(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([N+](C)(C)[O-])C1
InChIInChI=1S/C12H23NO2/c1-9(2)10-6-7-12(3,14)11(8-10)13(4,5)15/h10-11,14H,1,6-8H2,2-5H3/t10-,11+,12+/m1/s1
InChIKeyPBWZEWAMZAUHPK-WOPDTQHZSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds2

About (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide

(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide (PubChem CID 71520154) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide.

Molecular Properties

Compound Name(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
PubChem CID71520154
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([N+](C)(C)[O-])C1
InChIInChI=1S/C12H23NO2/c1-9(2)10-6-7-12(3,14)11(8-10)13(4,5)15/h10-11,14H,1,6-8H2,2-5H3/t10-,11+,12+/m1/s1
InChIKeyPBWZEWAMZAUHPK-WOPDTQHZSA-N
XLogP2.06
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide?
The IUPAC name of (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide (CID 71520154) is (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide.
What is the SMILES notation for (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide?
The canonical SMILES for (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide is C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([N+](C)(C)[O-])C1.
What is the InChIKey of (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide?
The InChIKey is PBWZEWAMZAUHPK-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)10-6-7-12(3,14)11(8-10)13(4,5)15/h10-11,14H,1,6-8H2,2-5H3/t10-,11+,12+/m1/s1.
What are the key properties of (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide?
(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide has a molecular weight of 213.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide is sourced from PubChem (CID 71520154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).