(2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine

C12H23NO — CID 79330094

IUPAC(2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCOC1)CC
InChIInChI=1S/C12H23NO/c1-3-6-13-9-11(4-2)8-12-5-7-14-10-12/h8,12-13H,3-7,9-10H2,1-2H3/b11-8-
InChIKeyUOBGJGKXYKUCHP-FLIBITNWSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds6

About (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine

(2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine (PubChem CID 79330094) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
PubChem CID79330094
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCOC1)CC
InChIInChI=1S/C12H23NO/c1-3-6-13-9-11(4-2)8-12-5-7-14-10-12/h8,12-13H,3-7,9-10H2,1-2H3/b11-8-
InChIKeyUOBGJGKXYKUCHP-FLIBITNWSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
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-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
The IUPAC name of (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine (CID 79330094) is (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine.
What is the SMILES notation for (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
The canonical SMILES for (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine is CCCNC/C(=C\C1CCOC1)CC.
What is the InChIKey of (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
The InChIKey is UOBGJGKXYKUCHP-FLIBITNWSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-6-13-9-11(4-2)8-12-5-7-14-10-12/h8,12-13H,3-7,9-10H2,1-2H3/b11-8-.
What are the key properties of (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
(2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine is sourced from PubChem (CID 79330094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).