(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine

C13H23NO — CID 79329906

IUPAC(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine
SMILESCC/C(=C\C1CCC=CO1)CNC(C)C
InChIInChI=1S/C13H23NO/c1-4-12(10-14-11(2)3)9-13-7-5-6-8-15-13/h6,8-9,11,13-14H,4-5,7,10H2,1-3H3/b12-9+
InChIKeyWSCBYBLLAYDNHH-FMIVXFBMSA-N
MW209.33 g/mol
LogP3.01
Rot. Bonds5

About (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine

(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine (PubChem CID 79329906) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine
PubChem CID79329906
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine
SMILESCC/C(=C\C1CCC=CO1)CNC(C)C
InChIInChI=1S/C13H23NO/c1-4-12(10-14-11(2)3)9-13-7-5-6-8-15-13/h6,8-9,11,13-14H,4-5,7,10H2,1-3H3/b12-9+
InChIKeyWSCBYBLLAYDNHH-FMIVXFBMSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.01
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 (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine?
The IUPAC name of (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine (CID 79329906) is (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine is CC/C(=C\C1CCC=CO1)CNC(C)C.
What is the InChIKey of (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine?
The InChIKey is WSCBYBLLAYDNHH-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-12(10-14-11(2)3)9-13-7-5-6-8-15-13/h6,8-9,11,13-14H,4-5,7,10H2,1-3H3/b12-9+.
What are the key properties of (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine?
(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79329906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).