4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine

C12H25NO — CID 76943518

IUPAC4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine
SMILESCC=CCOCCCCNCC(C)C
InChIInChI=1S/C12H25NO/c1-4-5-9-14-10-7-6-8-13-11-12(2)3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyQXGNULWPPXPMJB-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.60
Rot. Bonds9

About 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine

4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine (PubChem CID 76943518) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine
PubChem CID76943518
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine
SMILESCC=CCOCCCCNCC(C)C
InChIInChI=1S/C12H25NO/c1-4-5-9-14-10-7-6-8-13-11-12(2)3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyQXGNULWPPXPMJB-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
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 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine (CID 76943518) is 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine is CC=CCOCCCCNCC(C)C.
What is the InChIKey of 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine?
The InChIKey is QXGNULWPPXPMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-4-5-9-14-10-7-6-8-13-11-12(2)3/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine?
4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine has a molecular weight of 199.34 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoxy-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 76943518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).