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

C13H25NO — CID 80684164

IUPACN-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)C1(C)CCCCO1
InChIInChI=1S/C13H25NO/c1-5-14-12(10-11(2)3)13(4)8-6-7-9-15-13/h10,12,14H,5-9H2,1-4H3
InChIKeyUXQFCPPRDDMCEE-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds4

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

N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine (PubChem CID 80684164) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
PubChem CID80684164
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC NameN-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)C1(C)CCCCO1
InChIInChI=1S/C13H25NO/c1-5-14-12(10-11(2)3)13(4)8-6-7-9-15-13/h10,12,14H,5-9H2,1-4H3
InChIKeyUXQFCPPRDDMCEE-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
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-(2-methyloxan-2-yl)but-2-en-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine (CID 80684164) is N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine is CCNC(C=C(C)C)C1(C)CCCCO1.
What is the InChIKey of N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine?
The InChIKey is UXQFCPPRDDMCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-14-12(10-11(2)3)13(4)8-6-7-9-15-13/h10,12,14H,5-9H2,1-4H3.
What are the key properties of N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine?
N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.89, 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-(2-methyloxan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 80684164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).