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

C13H25NO — CID 79338715

IUPAC(2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCOC1)C(C)C
InChIInChI=1S/C13H25NO/c1-4-6-14-9-13(11(2)3)8-12-5-7-15-10-12/h8,11-12,14H,4-7,9-10H2,1-3H3/b13-8+
InChIKeyIIAKZULZIRLECD-MDWZMJQESA-N
MW211.35 g/mol
LogP2.60
Rot. Bonds6

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

(2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine (PubChem CID 79338715) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
PubChem CID79338715
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCOC1)C(C)C
InChIInChI=1S/C13H25NO/c1-4-6-14-9-13(11(2)3)8-12-5-7-15-10-12/h8,11-12,14H,4-7,9-10H2,1-3H3/b13-8+
InChIKeyIIAKZULZIRLECD-MDWZMJQESA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.60
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)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
The IUPAC name of (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine (CID 79338715) is (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine.
What is the SMILES notation for (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
The canonical SMILES for (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine is CCCNC/C(=C\C1CCOC1)C(C)C.
What is the InChIKey of (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
The InChIKey is IIAKZULZIRLECD-MDWZMJQESA-N. The full InChI is InChI=1S/C13H25NO/c1-4-6-14-9-13(11(2)3)8-12-5-7-15-10-12/h8,11-12,14H,4-7,9-10H2,1-3H3/b13-8+.
What are the key properties of (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine?
(2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine is sourced from PubChem (CID 79338715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).