N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine

C13H23NO — CID 135171641

IUPACN-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine
SMILESC=C/C=C/N(CC(C)C)C1CCOCC1
InChIInChI=1S/C13H23NO/c1-4-5-8-14(11-12(2)3)13-6-9-15-10-7-13/h4-5,8,12-13H,1,6-7,9-11H2,2-3H3/b8-5+
InChIKeyKQHZBEQWHPCWKA-VMPITWQZSA-N
MW209.33 g/mol
LogP2.82
Rot. Bonds5

About N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine

N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine (PubChem CID 135171641) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine
PubChem CID135171641
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine
SMILESC=C/C=C/N(CC(C)C)C1CCOCC1
InChIInChI=1S/C13H23NO/c1-4-5-8-14(11-12(2)3)13-6-9-15-10-7-13/h4-5,8,12-13H,1,6-7,9-11H2,2-3H3/b8-5+
InChIKeyKQHZBEQWHPCWKA-VMPITWQZSA-N
XLogP2.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine (CID 135171641) is N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine is C=C/C=C/N(CC(C)C)C1CCOCC1.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine?
The InChIKey is KQHZBEQWHPCWKA-VMPITWQZSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-5-8-14(11-12(2)3)13-6-9-15-10-7-13/h4-5,8,12-13H,1,6-7,9-11H2,2-3H3/b8-5+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine?
N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine has a molecular weight of 209.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-N-(2-methylpropyl)oxan-4-amine is sourced from PubChem (CID 135171641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).