ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate

C16H26N2O2 — CID 79470096

IUPACethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(CC)CC(C)CC
InChIInChI=1S/C16H26N2O2/c1-5-12(4)11-18(6-2)15-9-8-13(17)10-14(15)16(19)20-7-3/h8-10,12H,5-7,11,17H2,1-4H3
InChIKeyWRXVLEGETSDTFK-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.32
Rot. Bonds7

About ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate

ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate (PubChem CID 79470096) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate
PubChem CID79470096
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(CC)CC(C)CC
InChIInChI=1S/C16H26N2O2/c1-5-12(4)11-18(6-2)15-9-8-13(17)10-14(15)16(19)20-7-3/h8-10,12H,5-7,11,17H2,1-4H3
InChIKeyWRXVLEGETSDTFK-UHFFFAOYSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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ethyl 5-amino-2-[2-methoxyethyl(methyl)amino]benzoate
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ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate
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5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid
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5-amino-2-[ethyl(2-methylbutyl)amino]-N-methylbenzenesulfonamide
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ethyl 5-amino-2-[cyclohexyl(ethyl)amino]benzoate
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CID 134644200

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate?
The IUPAC name of ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate (CID 79470096) is ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate is CCOC(=O)c1cc(N)ccc1N(CC)CC(C)CC.
What is the InChIKey of ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate?
The InChIKey is WRXVLEGETSDTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-12(4)11-18(6-2)15-9-8-13(17)10-14(15)16(19)20-7-3/h8-10,12H,5-7,11,17H2,1-4H3.
What are the key properties of ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate?
ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate is sourced from PubChem (CID 79470096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).