3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione

C8H12N2O2 — CID 139376631

IUPAC3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(N(C)CCN)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-5-6(8(12)7(5)11)10(2)4-3-9/h3-4,9H2,1-2H3
InChIKeyDDNFVCVABMRTIB-UHFFFAOYSA-N
MW168.20 g/mol
LogP-1.01
Rot. Bonds3

About 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione

3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376631) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376631
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(N(C)CCN)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-5-6(8(12)7(5)11)10(2)4-3-9/h3-4,9H2,1-2H3
InChIKeyDDNFVCVABMRTIB-UHFFFAOYSA-N
XLogP-1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione (CID 139376631) is 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(N(C)CCN)c(=O)c1=O.
What is the InChIKey of 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is DDNFVCVABMRTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-6(8(12)7(5)11)10(2)4-3-9/h3-4,9H2,1-2H3.
What are the key properties of 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 168.20 g/mol, XLogP of -1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).