3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine

C11H21NO — CID 80684871

IUPAC3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1(C)CCCCO1
InChIInChI=1S/C11H21NO/c1-9(2)8-10(12)11(3)6-4-5-7-13-11/h8,10H,4-7,12H2,1-3H3
InChIKeyUAYVWPWHRDNNQG-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.24
Rot. Bonds2

About 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine

3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine (PubChem CID 80684871) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
PubChem CID80684871
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1(C)CCCCO1
InChIInChI=1S/C11H21NO/c1-9(2)8-10(12)11(3)6-4-5-7-13-11/h8,10H,4-7,12H2,1-3H3
InChIKeyUAYVWPWHRDNNQG-UHFFFAOYSA-N
XLogP2.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.24
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 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine (CID 80684871) is 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine is CC(C)=CC(N)C1(C)CCCCO1.
What is the InChIKey of 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine?
The InChIKey is UAYVWPWHRDNNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)8-10(12)11(3)6-4-5-7-13-11/h8,10H,4-7,12H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine?
3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine has a molecular weight of 183.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 80684871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).