3-methylbutyl 3-amino-5-ethoxybenzoate

C14H21NO3 — CID 81091232

IUPAC3-methylbutyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCC(C)C)c1
InChIInChI=1S/C14H21NO3/c1-4-17-13-8-11(7-12(15)9-13)14(16)18-6-5-10(2)3/h7-10H,4-6,15H2,1-3H3
InChIKeyMSLCADXNYAHURF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds6

About 3-methylbutyl 3-amino-5-ethoxybenzoate

3-methylbutyl 3-amino-5-ethoxybenzoate (PubChem CID 81091232) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methylbutyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name3-methylbutyl 3-amino-5-ethoxybenzoate
PubChem CID81091232
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-methylbutyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCC(C)C)c1
InChIInChI=1S/C14H21NO3/c1-4-17-13-8-11(7-12(15)9-13)14(16)18-6-5-10(2)3/h7-10H,4-6,15H2,1-3H3
InChIKeyMSLCADXNYAHURF-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-5-ethoxybenzoate
CID 58424919
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
methyl 3-amino-5-ethoxybenzoate
CID 45089063
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
CID 81091591
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
CID 81095162
3-amino-5-(3-methylbutoxy)benzoic acid
CID 58060898
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate
CID 81093375
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
3-amino-5-ethoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 81090070

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-amino-5-ethoxybenzoate?
The IUPAC name of 3-methylbutyl 3-amino-5-ethoxybenzoate (CID 81091232) is 3-methylbutyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for 3-methylbutyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for 3-methylbutyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCCC(C)C)c1.
What is the InChIKey of 3-methylbutyl 3-amino-5-ethoxybenzoate?
The InChIKey is MSLCADXNYAHURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-17-13-8-11(7-12(15)9-13)14(16)18-6-5-10(2)3/h7-10H,4-6,15H2,1-3H3.
What are the key properties of 3-methylbutyl 3-amino-5-ethoxybenzoate?
3-methylbutyl 3-amino-5-ethoxybenzoate 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 3-methylbutyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81091232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).