4,5-bis(methylamino)pent-1-en-3-one

C7H14N2O — CID 141137546

IUPAC4,5-bis(methylamino)pent-1-en-3-one
SMILESC=CC(=O)C(CNC)NC
InChIInChI=1S/C7H14N2O/c1-4-7(10)6(9-3)5-8-2/h4,6,8-9H,1,5H2,2-3H3
InChIKeyWBEROJIXGXLNBZ-UHFFFAOYSA-N
MW142.20 g/mol
LogP-0.45
Rot. Bonds5

About 4,5-bis(methylamino)pent-1-en-3-one

4,5-bis(methylamino)pent-1-en-3-one (PubChem CID 141137546) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 4,5-bis(methylamino)pent-1-en-3-one.

Molecular Properties

Compound Name4,5-bis(methylamino)pent-1-en-3-one
PubChem CID141137546
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name4,5-bis(methylamino)pent-1-en-3-one
SMILESC=CC(=O)C(CNC)NC
InChIInChI=1S/C7H14N2O/c1-4-7(10)6(9-3)5-8-2/h4,6,8-9H,1,5H2,2-3H3
InChIKeyWBEROJIXGXLNBZ-UHFFFAOYSA-N
XLogP-0.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5-bis(methylamino)pent-1-en-3-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

2-methyl-3-(methylamino)-N-propan-2-ylpropanamide
CID 79196226
(2S,3E)-3-ethenyl-N,2-dimethylhexa-3,5-dien-1-amine
CID 154678805
5-(ethylamino)-4-methylpent-1-en-3-one
CID 116565247
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919
4-methylhex-1-en-3-one
CID 15724302
methyl 2-[2,3-bis(methylamino)propanoylamino]-3-(methylamino)propanoate
CID 58669432
2,3-bis(methylamino)-N-[3-(methylamino)-3-oxopropyl]propanamide
CID 58422041
2-methyl-3-(methylamino)-N-(5-methylhexan-2-yl)propanamide
CID 79195498
1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
CID 87949090
N-methylethanamine;prop-2-enoic acid
CID 87363958
N-(2-but-3-enoxyethyl)-2-methyl-3-(methylamino)propanamide
CID 106398280
(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
CID 79202638

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(methylamino)pent-1-en-3-one?
The IUPAC name of 4,5-bis(methylamino)pent-1-en-3-one (CID 141137546) is 4,5-bis(methylamino)pent-1-en-3-one.
What is the SMILES notation for 4,5-bis(methylamino)pent-1-en-3-one?
The canonical SMILES for 4,5-bis(methylamino)pent-1-en-3-one is C=CC(=O)C(CNC)NC.
What is the InChIKey of 4,5-bis(methylamino)pent-1-en-3-one?
The InChIKey is WBEROJIXGXLNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-4-7(10)6(9-3)5-8-2/h4,6,8-9H,1,5H2,2-3H3.
What are the key properties of 4,5-bis(methylamino)pent-1-en-3-one?
4,5-bis(methylamino)pent-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(methylamino)pent-1-en-3-one is sourced from PubChem (CID 141137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).