1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione

C22H28N2O2 — CID 141464384

IUPAC1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione
SMILESCC(C)(C)c1ccc(N)c(C(=O)C(=O)c2cc(C(C)(C)C)ccc2N)c1
InChIInChI=1S/C22H28N2O2/c1-21(2,3)13-7-9-17(23)15(11-13)19(25)20(26)16-12-14(22(4,5)6)8-10-18(16)24/h7-12H,23-24H2,1-6H3
InChIKeyYWFHVDZGVVOSCE-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.51
Rot. Bonds3

About 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione

1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione (PubChem CID 141464384) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione
PubChem CID141464384
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione
SMILESCC(C)(C)c1ccc(N)c(C(=O)C(=O)c2cc(C(C)(C)C)ccc2N)c1
InChIInChI=1S/C22H28N2O2/c1-21(2,3)13-7-9-17(23)15(11-13)19(25)20(26)16-12-14(22(4,5)6)8-10-18(16)24/h7-12H,23-24H2,1-6H3
InChIKeyYWFHVDZGVVOSCE-UHFFFAOYSA-N
XLogP4.51
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-tert-butylphenyl)ethanone
CID 83988010
1-(2-amino-5-tert-butylphenyl)-2-phenylethanone
CID 83988014
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid
CID 117317802
4-tert-butyl-2-fluoroaniline
CID 10464690
2-(aminomethyl)-5-tert-butylbenzamide
CID 140516367
2-amino-N-(4-tert-butylphenyl)-5-methylbenzamide
CID 62059196
S-(2-amino-4-tert-butylphenyl) ethanethioate
CID 87886227
5-tert-butyl-2-hydroxybenzohydrazide
CID 21447983
2-amino-4-tert-butylphenol;hydrochloride
CID 71441759
2-[4-(2-amino-5-tert-butylphenyl)phenyl]-4-tert-butylaniline
CID 52936811

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione (CID 141464384) is 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione is CC(C)(C)c1ccc(N)c(C(=O)C(=O)c2cc(C(C)(C)C)ccc2N)c1.
What is the InChIKey of 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione?
The InChIKey is YWFHVDZGVVOSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-21(2,3)13-7-9-17(23)15(11-13)19(25)20(26)16-12-14(22(4,5)6)8-10-18(16)24/h7-12H,23-24H2,1-6H3.
What are the key properties of 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione?
1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione has a molecular weight of 352.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione is sourced from PubChem (CID 141464384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).