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

C15H29NO — CID 118097478

IUPAC(1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine
SMILESCCC1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](NC)C1
InChIInChI=1S/C15H29NO/c1-6-12-9-14(16-5)11(4)15(10-12)17-13(7-2)8-3/h10-11,13-16H,6-9H2,1-5H3/t11-,14+,15-/m1/s1
InChIKeyQLVJIBIWHYCHDE-BYCMXARLSA-N
MW239.40 g/mol
LogP3.52
Rot. Bonds6

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

(1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine (PubChem CID 118097478) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine
PubChem CID118097478
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine
SMILESCCC1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](NC)C1
InChIInChI=1S/C15H29NO/c1-6-12-9-14(16-5)11(4)15(10-12)17-13(7-2)8-3/h10-11,13-16H,6-9H2,1-5H3/t11-,14+,15-/m1/s1
InChIKeyQLVJIBIWHYCHDE-BYCMXARLSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.52
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-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
The IUPAC name of (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine (CID 118097478) is (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine.
What is the SMILES notation for (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
The canonical SMILES for (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine is CCC1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](NC)C1.
What is the InChIKey of (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
The InChIKey is QLVJIBIWHYCHDE-BYCMXARLSA-N. The full InChI is InChI=1S/C15H29NO/c1-6-12-9-14(16-5)11(4)15(10-12)17-13(7-2)8-3/h10-11,13-16H,6-9H2,1-5H3/t11-,14+,15-/m1/s1.
What are the key properties of (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine?
(1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine has a molecular weight of 239.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-ethyl-N,6-dimethyl-5-pentan-3-yloxycyclohex-3-en-1-amine is sourced from PubChem (CID 118097478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).