ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate

C14H22N4O2 — CID 10731299

IUPACethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/N(C)CCN(C)C
InChIInChI=1S/C14H22N4O2/c1-5-20-14(19)12-8-6-7-9-13(12)15-16-18(4)11-10-17(2)3/h6-9H,5,10-11H2,1-4H3/b16-15+
InChIKeyBJVUDOLKNHEARG-FOCLMDBBSA-N
MW278.36 g/mol
LogP2.36
Rot. Bonds7

About ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate

ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate (PubChem CID 10731299) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate
PubChem CID10731299
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nameethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/N(C)CCN(C)C
InChIInChI=1S/C14H22N4O2/c1-5-20-14(19)12-8-6-7-9-13(12)15-16-18(4)11-10-17(2)3/h6-9H,5,10-11H2,1-4H3/b16-15+
InChIKeyBJVUDOLKNHEARG-FOCLMDBBSA-N
XLogP2.36
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[11,17,23-tris[(2-ethoxycarbonylphenyl)diazenyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]diazenyl]benzoate
CID 102469981
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
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CID 174879507
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
CID 89246806
CID 89246806
1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
CID 154191414
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
CID 89022273
CID 89022273
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate?
The IUPAC name of ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate (CID 10731299) is ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate.
What is the SMILES notation for ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate?
The canonical SMILES for ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate is CCOC(=O)c1ccccc1/N=N/N(C)CCN(C)C.
What is the InChIKey of ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate?
The InChIKey is BJVUDOLKNHEARG-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-5-20-14(19)12-8-6-7-9-13(12)15-16-18(4)11-10-17(2)3/h6-9H,5,10-11H2,1-4H3/b16-15+.
What are the key properties of ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate?
ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate has a molecular weight of 278.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(dimethylamino)ethyl-methylamino]diazenyl]benzoate is sourced from PubChem (CID 10731299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).