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

C11H21NO — CID 79189518

IUPACN-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine
SMILESC=C(C)C(CC1CCCO1)NCC
InChIInChI=1S/C11H21NO/c1-4-12-11(9(2)3)8-10-6-5-7-13-10/h10-12H,2,4-8H2,1,3H3
InChIKeyVTQZBSWLEYAEHK-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.11
Rot. Bonds5

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

N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine (PubChem CID 79189518) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine
PubChem CID79189518
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC NameN-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine
SMILESC=C(C)C(CC1CCCO1)NCC
InChIInChI=1S/C11H21NO/c1-4-12-11(9(2)3)8-10-6-5-7-13-10/h10-12H,2,4-8H2,1,3H3
InChIKeyVTQZBSWLEYAEHK-UHFFFAOYSA-N
XLogP2.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.11
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-(oxolan-2-yl)but-3-en-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine (CID 79189518) is N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine is C=C(C)C(CC1CCCO1)NCC.
What is the InChIKey of N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine?
The InChIKey is VTQZBSWLEYAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-12-11(9(2)3)8-10-6-5-7-13-10/h10-12H,2,4-8H2,1,3H3.
What are the key properties of N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine?
N-ethyl-3-methyl-1-(oxolan-2-yl)but-3-en-2-amine has a molecular weight of 183.29 g/mol, XLogP of 2.11, 5 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-(oxolan-2-yl)but-3-en-2-amine is sourced from PubChem (CID 79189518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).