ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate

C18H20BrN3O2 — CID 135073770

IUPACethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(c2ccccc2)C(C)C)c(Br)c1
InChIInChI=1S/C18H20BrN3O2/c1-4-24-18(23)14-10-11-17(16(19)12-14)20-21-22(13(2)3)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3/b21-20+
InChIKeyXJEBNFAINGKOAU-QZQOTICOSA-N
MW390.28 g/mol
LogP5.54
Rot. Bonds6

About ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate

ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate (PubChem CID 135073770) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate
PubChem CID135073770
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Nameethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(c2ccccc2)C(C)C)c(Br)c1
InChIInChI=1S/C18H20BrN3O2/c1-4-24-18(23)14-10-11-17(16(19)12-14)20-21-22(13(2)3)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3/b21-20+
InChIKeyXJEBNFAINGKOAU-QZQOTICOSA-N
XLogP5.54
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(Dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate
CID 57392176
(4-Bromophenyl)methyl 4-(dimethylamino)benzoate
CID 799726
Phenethylamine, N-ethyl-N-(4-hydroxybutyl)-, p-dimethylaminobenzoate (ester)
CID 3051143
N-(4-Bromophenyl-N-(4-carbethoxyphenyl)amine
CID 12099905
ethyl 4-[(E)-[1-(2-bromo-4-methylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
CID 1723313
Ethyl 4-[3-(3-bromophenyl)propylamino]benzoate
CID 44279031
Ethyl 3-bromo-4-(hexadecylamino)benzoate
CID 44279982
Ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate
CID 127042749
Ethyl 4-[bis(4-bromophenyl)methylamino]benzoate
CID 127042750
ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate
CID 53261306
Propyl 4-[(3-bromo-4-methylbenzoyl)amino]benzoate
CID 1789885
Azobenzene, 4-diethylamino-4'-methoxycarbonyl-
CID 171383993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate (CID 135073770) is ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/N(c2ccccc2)C(C)C)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate?
The InChIKey is XJEBNFAINGKOAU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-4-24-18(23)14-10-11-17(16(19)12-14)20-21-22(13(2)3)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3/b21-20+.
What are the key properties of ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate?
ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate has a molecular weight of 390.28 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(N-propan-2-ylanilino)diazenyl]benzoate is sourced from PubChem (CID 135073770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).