3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione

C12H20N2O2 — CID 130258080

IUPAC3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-12(2,3)6-5-7-14-9-8(13-4)10(15)11(9)16/h13-14H,5-7H2,1-4H3
InChIKeyBICVZVHWAAVHQV-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.56
Rot. Bonds5

About 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione

3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 130258080) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID130258080
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-12(2,3)6-5-7-14-9-8(13-4)10(15)11(9)16/h13-14H,5-7H2,1-4H3
InChIKeyBICVZVHWAAVHQV-UHFFFAOYSA-N
XLogP1.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Bis(ethylamino)cyclobut-3-ene-1,2-dione
CID 2826628
3-(Butylamino)-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 76325618
3-[3-(Dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
CID 155518910
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3,4-Bis(propan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 13508863
3-Amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 140997522
3,4-Bis(propylamino)cyclobut-3-ene-1,2-dione
CID 2781289
3-(Methylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 53777057
3-Amino-4-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 57056930
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-tert-butylcyclobut-3-ene-1,2-dione
CID 57981969
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-methylcyclobut-3-ene-1,2-dione
CID 57982012

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 130258080) is 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(NCCCC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BICVZVHWAAVHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)6-5-7-14-9-8(13-4)10(15)11(9)16/h13-14H,5-7H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 224.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 130258080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).