(1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol

C13H25NO — CID 59881056

IUPAC(1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@@H](NC(C)C)C1
InChIInChI=1S/C13H25NO/c1-9(2)11-6-7-13(5,15)12(8-11)14-10(3)4/h10-12,14-15H,1,6-8H2,2-5H3/t11-,12+,13+/m1/s1
InChIKeyWEWJROADZCXMGO-AGIUHOORSA-N
MW211.35 g/mol
LogP2.48
Rot. Bonds3

About (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol

(1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol (PubChem CID 59881056) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
PubChem CID59881056
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@@H](NC(C)C)C1
InChIInChI=1S/C13H25NO/c1-9(2)11-6-7-13(5,15)12(8-11)14-10(3)4/h10-12,14-15H,1,6-8H2,2-5H3/t11-,12+,13+/m1/s1
InChIKeyWEWJROADZCXMGO-AGIUHOORSA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol (CID 59881056) is (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol is C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](NC(C)C)C1.
What is the InChIKey of (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol?
The InChIKey is WEWJROADZCXMGO-AGIUHOORSA-N. The full InChI is InChI=1S/C13H25NO/c1-9(2)11-6-7-13(5,15)12(8-11)14-10(3)4/h10-12,14-15H,1,6-8H2,2-5H3/t11-,12+,13+/m1/s1.
What are the key properties of (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol?
(1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol has a molecular weight of 211.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol is sourced from PubChem (CID 59881056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).