butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine

C20H49N5O — CID 160550523

IUPACbutan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine
SMILESCC.CC.CC.CN.[H]/N=C(C)/C(C)=N/C.[H]/N=C(\C)C(C)=O.[H]/N=C(\C)CC
InChIInChI=1S/C5H10N2.C4H7NO.C4H9N.3C2H6.CH5N/c1-4(6)5(2)7-3;1-3(5)4(2)6;1-3-4(2)5;4*1-2/h6H,1-3H3;5H,1-2H3;5H,3H2,1-2H3;3*1-2H3;2H2,1H3/b6-4+,7-5+;5-3+;5-4+;;;;
InChIKeyQXZSZQRNAZCOIP-IBMZELSDSA-N
MW375.65 g/mol
LogP5.82
Rot. Bonds3

About butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine

butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine (PubChem CID 160550523) has the molecular formula C20H49N5O and a molecular weight of 375.65 g/mol. Its IUPAC name is butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine.

Molecular Properties

Compound Namebutan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine
PubChem CID160550523
Molecular FormulaC20H49N5O
Molecular Weight375.65 g/mol
Exact Mass375.39
IUPAC Namebutan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine
SMILESCC.CC.CC.CN.[H]/N=C(C)/C(C)=N/C.[H]/N=C(\C)C(C)=O.[H]/N=C(\C)CC
InChIInChI=1S/C5H10N2.C4H7NO.C4H9N.3C2H6.CH5N/c1-4(6)5(2)7-3;1-3(5)4(2)6;1-3-4(2)5;4*1-2/h6H,1-3H3;5H,1-2H3;5H,3H2,1-2H3;3*1-2H3;2H2,1H3/b6-4+,7-5+;5-3+;5-4+;;;;
InChIKeyQXZSZQRNAZCOIP-IBMZELSDSA-N
XLogP5.82
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.65
LogP ≤ 55.82
H-Bond Donors ≤ 54
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'}

Analyze butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,3-N-dimethylbutane-2,3-diimine;ethane;methanamine;N-methylbutan-2-imine;3-methyliminobutan-2-one
CID 159316537
2-N,4-N-dimethylpentane-2,4-diimine;methanamine;methane;pentane-2,4-dione
CID 159734996

Frequently Asked Questions

What is the IUPAC name of butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine?
The IUPAC name of butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine (CID 160550523) is butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine.
What is the SMILES notation for butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine?
The canonical SMILES for butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine is CC.CC.CC.CN.[H]/N=C(C)/C(C)=N/C.[H]/N=C(\C)C(C)=O.[H]/N=C(\C)CC.
What is the InChIKey of butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine?
The InChIKey is QXZSZQRNAZCOIP-IBMZELSDSA-N. The full InChI is InChI=1S/C5H10N2.C4H7NO.C4H9N.3C2H6.CH5N/c1-4(6)5(2)7-3;1-3(5)4(2)6;1-3-4(2)5;4*1-2/h6H,1-3H3;5H,1-2H3;5H,3H2,1-2H3;3*1-2H3;2H2,1H3/b6-4+,7-5+;5-3+;5-4+;;;;.
What are the key properties of butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine?
butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine has a molecular weight of 375.65 g/mol, XLogP of 5.82, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-imine;ethane;3-iminobutan-2-one;methanamine;3-N-methylbutane-2,3-diimine is sourced from PubChem (CID 160550523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).