(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine

C13H23NO — CID 79329893

IUPAC(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCC=CO1)CC
InChIInChI=1S/C13H23NO/c1-3-8-14-11-12(4-2)10-13-7-5-6-9-15-13/h6,9-10,13-14H,3-5,7-8,11H2,1-2H3/b12-10-
InChIKeyPAWCUDSXDSAPSM-BENRWUELSA-N
MW209.33 g/mol
LogP3.02
Rot. Bonds6

About (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine

(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine (PubChem CID 79329893) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine
PubChem CID79329893
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCC=CO1)CC
InChIInChI=1S/C13H23NO/c1-3-8-14-11-12(4-2)10-13-7-5-6-9-15-13/h6,9-10,13-14H,3-5,7-8,11H2,1-2H3/b12-10-
InChIKeyPAWCUDSXDSAPSM-BENRWUELSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine?
The IUPAC name of (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine (CID 79329893) is (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine.
What is the SMILES notation for (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine?
The canonical SMILES for (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine is CCCNC/C(=C\C1CCC=CO1)CC.
What is the InChIKey of (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine?
The InChIKey is PAWCUDSXDSAPSM-BENRWUELSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-8-14-11-12(4-2)10-13-7-5-6-9-15-13/h6,9-10,13-14H,3-5,7-8,11H2,1-2H3/b12-10-.
What are the key properties of (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine?
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine is sourced from PubChem (CID 79329893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).