2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine

C12H23NO — CID 123957993

IUPAC2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine
SMILESCC(C)=C(C)CNCC1CCOCC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)8-13-9-12-4-6-14-7-5-12/h12-13H,4-9H2,1-3H3
InChIKeyYEGHWLUURLLHPJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds4

About 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine

2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine (PubChem CID 123957993) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine
PubChem CID123957993
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine
SMILESCC(C)=C(C)CNCC1CCOCC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)8-13-9-12-4-6-14-7-5-12/h12-13H,4-9H2,1-3H3
InChIKeyYEGHWLUURLLHPJ-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 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine?
The IUPAC name of 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine (CID 123957993) is 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine?
The canonical SMILES for 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine is CC(C)=C(C)CNCC1CCOCC1.
What is the InChIKey of 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine?
The InChIKey is YEGHWLUURLLHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)11(3)8-13-9-12-4-6-14-7-5-12/h12-13H,4-9H2,1-3H3.
What are the key properties of 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine?
2,3-dimethyl-N-(oxan-4-ylmethyl)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 2,3-dimethyl-N-(oxan-4-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 123957993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).