ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane

C13H30N2O — CID 170618775

IUPACethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane
SMILESCC.CCC.CCO/C(N)=C(C)/C(C)=N/C
InChIInChI=1S/C8H16N2O.C3H8.C2H6/c1-5-11-8(9)6(2)7(3)10-4;1-3-2;1-2/h5,9H2,1-4H3;3H2,1-2H3;1-2H3/b8-6+,10-7+;;
InChIKeyNXCFHCVEDXTLBO-VZHDLXMVSA-N
MW230.40 g/mol
LogP3.75
Rot. Bonds3

About ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane

ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane (PubChem CID 170618775) has the molecular formula C13H30N2O and a molecular weight of 230.40 g/mol. Its IUPAC name is ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane.

Molecular Properties

Compound Nameethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane
PubChem CID170618775
Molecular FormulaC13H30N2O
Molecular Weight230.40 g/mol
Exact Mass230.24
IUPAC Nameethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane
SMILESCC.CCC.CCO/C(N)=C(C)/C(C)=N/C
InChIInChI=1S/C8H16N2O.C3H8.C2H6/c1-5-11-8(9)6(2)7(3)10-4;1-3-2;1-2/h5,9H2,1-4H3;3H2,1-2H3;1-2H3/b8-6+,10-7+;;
InChIKeyNXCFHCVEDXTLBO-VZHDLXMVSA-N
XLogP3.75
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane?
The IUPAC name of ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane (CID 170618775) is ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane.
What is the SMILES notation for ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane?
The canonical SMILES for ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane is CC.CCC.CCO/C(N)=C(C)/C(C)=N/C.
What is the InChIKey of ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane?
The InChIKey is NXCFHCVEDXTLBO-VZHDLXMVSA-N. The full InChI is InChI=1S/C8H16N2O.C3H8.C2H6/c1-5-11-8(9)6(2)7(3)10-4;1-3-2;1-2/h5,9H2,1-4H3;3H2,1-2H3;1-2H3/b8-6+,10-7+;;.
What are the key properties of ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane?
ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane has a molecular weight of 230.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane is sourced from PubChem (CID 170618775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).