pentan-2-yl 3-amino-4-ethoxybenzoate

C14H21NO3 — CID 102983098

IUPACpentan-2-yl 3-amino-4-ethoxybenzoate
SMILESCCCC(C)OC(=O)c1ccc(OCC)c(N)c1
InChIInChI=1S/C14H21NO3/c1-4-6-10(3)18-14(16)11-7-8-13(17-5-2)12(15)9-11/h7-10H,4-6,15H2,1-3H3
InChIKeyPWUDFFRKYDISQX-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.01
Rot. Bonds6

About pentan-2-yl 3-amino-4-ethoxybenzoate

pentan-2-yl 3-amino-4-ethoxybenzoate (PubChem CID 102983098) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is pentan-2-yl 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Namepentan-2-yl 3-amino-4-ethoxybenzoate
PubChem CID102983098
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namepentan-2-yl 3-amino-4-ethoxybenzoate
SMILESCCCC(C)OC(=O)c1ccc(OCC)c(N)c1
InChIInChI=1S/C14H21NO3/c1-4-6-10(3)18-14(16)11-7-8-13(17-5-2)12(15)9-11/h7-10H,4-6,15H2,1-3H3
InChIKeyPWUDFFRKYDISQX-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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

2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037
3-cyanopropyl 3-amino-4-ethoxybenzoate
CID 61321472
ethyl 2-[(3-amino-4-ethoxybenzoyl)amino]propanoate
CID 61498178
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
3-amino-4-ethoxy-N-octan-2-ylbenzamide
CID 61476185
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-amino-4-ethoxybenzoate?
The IUPAC name of pentan-2-yl 3-amino-4-ethoxybenzoate (CID 102983098) is pentan-2-yl 3-amino-4-ethoxybenzoate.
What is the SMILES notation for pentan-2-yl 3-amino-4-ethoxybenzoate?
The canonical SMILES for pentan-2-yl 3-amino-4-ethoxybenzoate is CCCC(C)OC(=O)c1ccc(OCC)c(N)c1.
What is the InChIKey of pentan-2-yl 3-amino-4-ethoxybenzoate?
The InChIKey is PWUDFFRKYDISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-6-10(3)18-14(16)11-7-8-13(17-5-2)12(15)9-11/h7-10H,4-6,15H2,1-3H3.
What are the key properties of pentan-2-yl 3-amino-4-ethoxybenzoate?
pentan-2-yl 3-amino-4-ethoxybenzoate has a molecular weight of 251.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 102983098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).