N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine

C12H23NO — CID 79178613

IUPACN-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)C1CCOCC1
InChIInChI=1S/C12H23NO/c1-4-13-12(9-10(2)3)11-5-7-14-8-6-11/h9,11-13H,4-8H2,1-3H3
InChIKeyBFAIQMQKNIMPPL-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds4

About N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine

N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine (PubChem CID 79178613) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine
PubChem CID79178613
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)C1CCOCC1
InChIInChI=1S/C12H23NO/c1-4-13-12(9-10(2)3)11-5-7-14-8-6-11/h9,11-13H,4-8H2,1-3H3
InChIKeyBFAIQMQKNIMPPL-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine (CID 79178613) is N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine is CCNC(C=C(C)C)C1CCOCC1.
What is the InChIKey of N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine?
The InChIKey is BFAIQMQKNIMPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-13-12(9-10(2)3)11-5-7-14-8-6-11/h9,11-13H,4-8H2,1-3H3.
What are the key properties of N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine?
N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(oxan-4-yl)but-2-en-1-amine is sourced from PubChem (CID 79178613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).