ethyl 2-amino-5-(3-methylbutoxy)benzoate

C14H21NO3 — CID 61307572

IUPACethyl 2-amino-5-(3-methylbutoxy)benzoate
SMILESCCOC(=O)c1cc(OCCC(C)C)ccc1N
InChIInChI=1S/C14H21NO3/c1-4-17-14(16)12-9-11(5-6-13(12)15)18-8-7-10(2)3/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyWBHBONIMQBMRMI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-amino-5-(3-methylbutoxy)benzoate

ethyl 2-amino-5-(3-methylbutoxy)benzoate (PubChem CID 61307572) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-amino-5-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3-methylbutoxy)benzoate
PubChem CID61307572
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 2-amino-5-(3-methylbutoxy)benzoate
SMILESCCOC(=O)c1cc(OCCC(C)C)ccc1N
InChIInChI=1S/C14H21NO3/c1-4-17-14(16)12-9-11(5-6-13(12)15)18-8-7-10(2)3/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyWBHBONIMQBMRMI-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 2-amino-5-(2-propan-2-yloxyethoxy)benzoate
CID 61307579
1-[2-amino-5-(3-methylbutoxy)phenyl]ethanone
CID 104613220
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
2-(3-methylbutoxy)ethyl 2-amino-5-methoxybenzoate
CID 61484696
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
2-amino-5-propoxybenzoic acid
CID 12719187
ethyl 2-amino-5-[ethyl(2-methylpropyl)amino]benzoate
CID 61307468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3-methylbutoxy)benzoate?
The IUPAC name of ethyl 2-amino-5-(3-methylbutoxy)benzoate (CID 61307572) is ethyl 2-amino-5-(3-methylbutoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(3-methylbutoxy)benzoate?
The canonical SMILES for ethyl 2-amino-5-(3-methylbutoxy)benzoate is CCOC(=O)c1cc(OCCC(C)C)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(3-methylbutoxy)benzoate?
The InChIKey is WBHBONIMQBMRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-17-14(16)12-9-11(5-6-13(12)15)18-8-7-10(2)3/h5-6,9-10H,4,7-8,15H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(3-methylbutoxy)benzoate?
ethyl 2-amino-5-(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 2-amino-5-(3-methylbutoxy)benzoate is sourced from PubChem (CID 61307572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).