2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione

C15H24N2O2 — CID 11832297

IUPAC2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=CC(=O)C(NCCCC)=C(C)C1=O
InChIInChI=1S/C15H24N2O2/c1-4-6-8-16-12-10-13(18)14(11(3)15(12)19)17-9-7-5-2/h10,16-17H,4-9H2,1-3H3
InChIKeyBWCVRSDLGQEKOJ-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.08
Rot. Bonds8

About 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione

2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11832297) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID11832297
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=CC(=O)C(NCCCC)=C(C)C1=O
InChIInChI=1S/C15H24N2O2/c1-4-6-8-16-12-10-13(18)14(11(3)15(12)19)17-9-7-5-2/h10,16-17H,4-9H2,1-3H3
InChIKeyBWCVRSDLGQEKOJ-UHFFFAOYSA-N
XLogP2.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione
CID 13354358
2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 71109438
2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
CID 146453650
2-(oct-3-ynylamino)naphthalene-1,4-dione
CID 146335419
3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen
CID 156710072
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
1-N,4-N-dibutyl-2,3-dimethylbenzene-1,4-diamine
CID 19915579
3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 177409935
4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione
CID 146457151
2-bromo-3-(heptylamino)naphthalene-1,4-dione
CID 171665801
2-bromo-3-(octylamino)naphthalene-1,4-dione
CID 171665818
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione (CID 11832297) is 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione is CCCCNC1=CC(=O)C(NCCCC)=C(C)C1=O.
What is the InChIKey of 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BWCVRSDLGQEKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-4-6-8-16-12-10-13(18)14(11(3)15(12)19)17-9-7-5-2/h10,16-17H,4-9H2,1-3H3.
What are the key properties of 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione?
2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 264.37 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11832297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).