(1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine

C13H25NO — CID 90324142

IUPAC(1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](N)[C@H]1C
InChIInChI=1S/C13H25NO/c1-5-11(6-2)15-13-8-9(3)7-12(14)10(13)4/h8,10-13H,5-7,14H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyUCLXOAFLKJRRRJ-KGYLQXTDSA-N
MW211.35 g/mol
LogP2.87
Rot. Bonds4

About (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine

(1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine (PubChem CID 90324142) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine
PubChem CID90324142
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](N)[C@H]1C
InChIInChI=1S/C13H25NO/c1-5-11(6-2)15-13-8-9(3)7-12(14)10(13)4/h8,10-13H,5-7,14H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyUCLXOAFLKJRRRJ-KGYLQXTDSA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
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,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
The IUPAC name of (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine (CID 90324142) is (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine.
What is the SMILES notation for (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
The canonical SMILES for (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine is CCC(CC)O[C@@H]1C=C(C)C[C@H](N)[C@H]1C.
What is the InChIKey of (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
The InChIKey is UCLXOAFLKJRRRJ-KGYLQXTDSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-11(6-2)15-13-8-9(3)7-12(14)10(13)4/h8,10-13H,5-7,14H2,1-4H3/t10-,12+,13-/m1/s1.
What are the key properties of (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
(1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine is sourced from PubChem (CID 90324142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).