(3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine

C13H25NO — CID 170204912

IUPAC(3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine
SMILESC=CCC1OC(CC)[C@H](CCC)C[C@@H]1N
InChIInChI=1S/C13H25NO/c1-4-7-10-9-11(14)13(8-5-2)15-12(10)6-3/h5,10-13H,2,4,6-9,14H2,1,3H3/t10-,11+,12?,13?/m1/s1
InChIKeyCBURWPADIAMXPW-IALDZJHCSA-N
MW211.35 g/mol
LogP2.87
Rot. Bonds5

About (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine

(3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine (PubChem CID 170204912) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine.

Molecular Properties

Compound Name(3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine
PubChem CID170204912
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine
SMILESC=CCC1OC(CC)[C@H](CCC)C[C@@H]1N
InChIInChI=1S/C13H25NO/c1-4-7-10-9-11(14)13(8-5-2)15-12(10)6-3/h5,10-13H,2,4,6-9,14H2,1,3H3/t10-,11+,12?,13?/m1/s1
InChIKeyCBURWPADIAMXPW-IALDZJHCSA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine?
The IUPAC name of (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine (CID 170204912) is (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine.
What is the SMILES notation for (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine?
The canonical SMILES for (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine is C=CCC1OC(CC)[C@H](CCC)C[C@@H]1N.
What is the InChIKey of (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine?
The InChIKey is CBURWPADIAMXPW-IALDZJHCSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-7-10-9-11(14)13(8-5-2)15-12(10)6-3/h5,10-13H,2,4,6-9,14H2,1,3H3/t10-,11+,12?,13?/m1/s1.
What are the key properties of (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine?
(3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine has a molecular weight of 211.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-6-ethyl-2-prop-2-enyl-5-propyloxan-3-amine is sourced from PubChem (CID 170204912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).