ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate

C16H22N2O3 — CID 106955402

IUPACethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCCCC(C)(C)C#N
InChIInChI=1S/C16H22N2O3/c1-4-20-15(19)13-7-6-12(18)10-14(13)21-9-5-8-16(2,3)11-17/h6-7,10H,4-5,8-9,18H2,1-3H3
InChIKeyGJEGMNSXGRFBLE-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.15
Rot. Bonds7

About ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate

ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate (PubChem CID 106955402) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
PubChem CID106955402
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCCCC(C)(C)C#N
InChIInChI=1S/C16H22N2O3/c1-4-20-15(19)13-7-6-12(18)10-14(13)21-9-5-8-16(2,3)11-17/h6-7,10H,4-5,8-9,18H2,1-3H3
InChIKeyGJEGMNSXGRFBLE-UHFFFAOYSA-N
XLogP3.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate
CID 65254665
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
ethyl 4-amino-2-(2-thiophen-3-ylethoxy)benzoate
CID 106955324
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate?
The IUPAC name of ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate (CID 106955402) is ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate.
What is the SMILES notation for ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate?
The canonical SMILES for ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate is CCOC(=O)c1ccc(N)cc1OCCCC(C)(C)C#N.
What is the InChIKey of ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate?
The InChIKey is GJEGMNSXGRFBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-20-15(19)13-7-6-12(18)10-14(13)21-9-5-8-16(2,3)11-17/h6-7,10H,4-5,8-9,18H2,1-3H3.
What are the key properties of ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate?
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate has a molecular weight of 290.36 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate is sourced from PubChem (CID 106955402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).