ethyl 3-amino-2-(3-methylbutoxy)benzoate

C14H21NO3 — CID 112579665

IUPACethyl 3-amino-2-(3-methylbutoxy)benzoate
SMILESCCOC(=O)c1cccc(N)c1OCCC(C)C
InChIInChI=1S/C14H21NO3/c1-4-17-14(16)11-6-5-7-12(15)13(11)18-9-8-10(2)3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyAVSQYGLAPJBKKN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds6

About ethyl 3-amino-2-(3-methylbutoxy)benzoate

ethyl 3-amino-2-(3-methylbutoxy)benzoate (PubChem CID 112579665) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 3-amino-2-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3-methylbutoxy)benzoate
PubChem CID112579665
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 3-amino-2-(3-methylbutoxy)benzoate
SMILESCCOC(=O)c1cccc(N)c1OCCC(C)C
InChIInChI=1S/C14H21NO3/c1-4-17-14(16)11-6-5-7-12(15)13(11)18-9-8-10(2)3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyAVSQYGLAPJBKKN-UHFFFAOYSA-N
XLogP2.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 102740371
ethyl 2-amino-5-(3-methylbutoxy)benzoate
CID 61307572
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
CID 106728887
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
ethyl 3-amino-2-fluorobenzoate
CID 46311258
(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate
CID 113386665
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
ethyl 3-amino-2-(2-ethylphenoxy)benzoate
CID 115935732
ethyl 3-amino-2-(3-methylphenoxy)benzoate
CID 115935608
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3-methylbutoxy)benzoate?
The IUPAC name of ethyl 3-amino-2-(3-methylbutoxy)benzoate (CID 112579665) is ethyl 3-amino-2-(3-methylbutoxy)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3-methylbutoxy)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3-methylbutoxy)benzoate is CCOC(=O)c1cccc(N)c1OCCC(C)C.
What is the InChIKey of ethyl 3-amino-2-(3-methylbutoxy)benzoate?
The InChIKey is AVSQYGLAPJBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-17-14(16)11-6-5-7-12(15)13(11)18-9-8-10(2)3/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of ethyl 3-amino-2-(3-methylbutoxy)benzoate?
ethyl 3-amino-2-(3-methylbutoxy)benzoate has a molecular weight of 251.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3-methylbutoxy)benzoate is sourced from PubChem (CID 112579665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).