2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one

C23H55N5O — CID 159316537

IUPAC2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one
SMILESC/N=C(C)/C(C)=N/C.C/N=C(\C)C(C)=O.CC.CC.CC.CC/C(C)=N/C.CN
InChIInChI=1S/C6H12N2.C5H9NO.C5H11N.3C2H6.CH5N/c1-5(7-3)6(2)8-4;1-4(6-3)5(2)7;1-4-5(2)6-3;4*1-2/h1-4H3;1-3H3;4H2,1-3H3;3*1-2H3;2H2,1H3/b7-5+,8-6+;6-4+;6-5+;;;;
InChIKeyLDFAOAJWGWGXPK-VFWOPGBWSA-N
MW417.73 g/mol
LogP5.97
Rot. Bonds3

About 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one

2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one (PubChem CID 159316537) has the molecular formula C23H55N5O and a molecular weight of 417.73 g/mol. Its IUPAC name is 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one.

Molecular Properties

Compound Name2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one
PubChem CID159316537
Molecular FormulaC23H55N5O
Molecular Weight417.73 g/mol
Exact Mass417.44
IUPAC Name2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one
SMILESC/N=C(C)/C(C)=N/C.C/N=C(\C)C(C)=O.CC.CC.CC.CC/C(C)=N/C.CN
InChIInChI=1S/C6H12N2.C5H9NO.C5H11N.3C2H6.CH5N/c1-5(7-3)6(2)8-4;1-4(6-3)5(2)7;1-4-5(2)6-3;4*1-2/h1-4H3;1-3H3;4H2,1-3H3;3*1-2H3;2H2,1H3/b7-5+,8-6+;6-4+;6-5+;;;;
InChIKeyLDFAOAJWGWGXPK-VFWOPGBWSA-N
XLogP5.97
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methanamine;2-methyliminopentan-3-one
CID 20230031
ethanamine;N-ethylpentan-2-imine;pentan-2-one
CID 159085250
CID 159275371
CID 159275371
2-N,4-N-dimethylpentane-2,4-diimine;methanamine;methane;pentane-2,4-dione
CID 159734996
butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine
CID 160550523

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one?
The IUPAC name of 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one (CID 159316537) is 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one.
What is the SMILES notation for 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one?
The canonical SMILES for 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one is C/N=C(C)/C(C)=N/C.C/N=C(\C)C(C)=O.CC.CC.CC.CC/C(C)=N/C.CN.
What is the InChIKey of 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one?
The InChIKey is LDFAOAJWGWGXPK-VFWOPGBWSA-N. The full InChI is InChI=1S/C6H12N2.C5H9NO.C5H11N.3C2H6.CH5N/c1-5(7-3)6(2)8-4;1-4(6-3)5(2)7;1-4-5(2)6-3;4*1-2/h1-4H3;1-3H3;4H2,1-3H3;3*1-2H3;2H2,1H3/b7-5+,8-6+;6-4+;6-5+;;;;.
What are the key properties of 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one?
2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one has a molecular weight of 417.73 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one is sourced from PubChem (CID 159316537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).