N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one

C15H27NO — CID 142048323

IUPACN-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one
SMILESC=C(/C=C\C(C)=O)CCCC.CCC/C=N/C
InChIInChI=1S/C10H16O.C5H11N/c1-4-5-6-9(2)7-8-10(3)11;1-3-4-5-6-2/h7-8H,2,4-6H2,1,3H3;5H,3-4H2,1-2H3/b8-7-;6-5+
InChIKeyXMOMYCSLQPUDCR-UVMKXWSCSA-N
MW237.39 g/mol
LogP4.37
Rot. Bonds7

About N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one

N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one (PubChem CID 142048323) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one.

Molecular Properties

Compound NameN-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one
PubChem CID142048323
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC NameN-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one
SMILESC=C(/C=C\C(C)=O)CCCC.CCC/C=N/C
InChIInChI=1S/C10H16O.C5H11N/c1-4-5-6-9(2)7-8-10(3)11;1-3-4-5-6-2/h7-8H,2,4-6H2,1,3H3;5H,3-4H2,1-2H3/b8-7-;6-5+
InChIKeyXMOMYCSLQPUDCR-UVMKXWSCSA-N
XLogP4.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one 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

(1E,4E)-1-(2,3-dihydropyridin-5-yl)-5-(3,4-dihydropyridin-5-yl)penta-1,4-dien-3-one
CID 68193094
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
CID 118964214
(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one
CID 123249957
(E)-4-(methyliminomethyl)hex-4-en-3-one
CID 123280547
1-Methylimino-4-propyloct-4-en-3-one
CID 123567511
(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
CID 123808144
(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one
CID 123915265
(Z,3E)-3-(2-methyliminoethylidene)hex-4-en-2-one
CID 124133550
(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one
CID 129091317
(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one
CID 129091506

Frequently Asked Questions

What is the IUPAC name of N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one?
The IUPAC name of N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one (CID 142048323) is N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one.
What is the SMILES notation for N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one?
The canonical SMILES for N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one is C=C(/C=C\C(C)=O)CCCC.CCC/C=N/C.
What is the InChIKey of N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one?
The InChIKey is XMOMYCSLQPUDCR-UVMKXWSCSA-N. The full InChI is InChI=1S/C10H16O.C5H11N/c1-4-5-6-9(2)7-8-10(3)11;1-3-4-5-6-2/h7-8H,2,4-6H2,1,3H3;5H,3-4H2,1-2H3/b8-7-;6-5+.
What are the key properties of N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one?
N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one has a molecular weight of 237.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one is sourced from PubChem (CID 142048323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).