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

C14H25NO — CID 79338626

IUPAC(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCC=CO1)C(C)C
InChIInChI=1S/C14H25NO/c1-4-8-15-11-13(12(2)3)10-14-7-5-6-9-16-14/h6,9-10,12,14-15H,4-5,7-8,11H2,1-3H3/b13-10+
InChIKeyXCWMCFZDVJIEFF-JLHYYAGUSA-N
MW223.36 g/mol
LogP3.26
Rot. Bonds6

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

(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine (PubChem CID 79338626) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine
PubChem CID79338626
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCC=CO1)C(C)C
InChIInChI=1S/C14H25NO/c1-4-8-15-11-13(12(2)3)10-14-7-5-6-9-16-14/h6,9-10,12,14-15H,4-5,7-8,11H2,1-3H3/b13-10+
InChIKeyXCWMCFZDVJIEFF-JLHYYAGUSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.26
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)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine (CID 79338626) is (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine is CCCNC/C(=C\C1CCC=CO1)C(C)C.
What is the InChIKey of (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine?
The InChIKey is XCWMCFZDVJIEFF-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H25NO/c1-4-8-15-11-13(12(2)3)10-14-7-5-6-9-16-14/h6,9-10,12,14-15H,4-5,7-8,11H2,1-3H3/b13-10+.
What are the key properties of (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine?
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine has a molecular weight of 223.36 g/mol, XLogP of 3.26, 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)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 79338626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).