ethyl 2-amino-5-butan-2-ylbenzoate

C13H19NO2 — CID 60836112

IUPACethyl 2-amino-5-butan-2-ylbenzoate
SMILESCCOC(=O)c1cc(C(C)CC)ccc1N
InChIInChI=1S/C13H19NO2/c1-4-9(3)10-6-7-12(14)11(8-10)13(15)16-5-2/h6-9H,4-5,14H2,1-3H3
InChIKeyKMNZZHMBIRCCTI-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.96
Rot. Bonds4

About ethyl 2-amino-5-butan-2-ylbenzoate

ethyl 2-amino-5-butan-2-ylbenzoate (PubChem CID 60836112) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 2-amino-5-butan-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-butan-2-ylbenzoate
PubChem CID60836112
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 2-amino-5-butan-2-ylbenzoate
SMILESCCOC(=O)c1cc(C(C)CC)ccc1N
InChIInChI=1S/C13H19NO2/c1-4-9(3)10-6-7-12(14)11(8-10)13(15)16-5-2/h6-9H,4-5,14H2,1-3H3
InChIKeyKMNZZHMBIRCCTI-UHFFFAOYSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
CID 171892929
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
ethyl 2-amino-5-[propan-2-yl(propyl)amino]benzoate
CID 61307358
ethyl 2-amino-5-(2-propan-2-yloxyethoxy)benzoate
CID 61307579
ethyl 2-amino-5-(2-methylbutylamino)benzoate
CID 62692505
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
ethyl 2-amino-5-(2-methylpropylamino)benzoate
CID 61312656
2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
CID 107667442
ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate
CID 55137191
ethyl 2-amino-5-(3-methylbutoxy)benzoate
CID 61307572
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-butan-2-ylbenzoate?
The IUPAC name of ethyl 2-amino-5-butan-2-ylbenzoate (CID 60836112) is ethyl 2-amino-5-butan-2-ylbenzoate.
What is the SMILES notation for ethyl 2-amino-5-butan-2-ylbenzoate?
The canonical SMILES for ethyl 2-amino-5-butan-2-ylbenzoate is CCOC(=O)c1cc(C(C)CC)ccc1N.
What is the InChIKey of ethyl 2-amino-5-butan-2-ylbenzoate?
The InChIKey is KMNZZHMBIRCCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-9(3)10-6-7-12(14)11(8-10)13(15)16-5-2/h6-9H,4-5,14H2,1-3H3.
What are the key properties of ethyl 2-amino-5-butan-2-ylbenzoate?
ethyl 2-amino-5-butan-2-ylbenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-butan-2-ylbenzoate is sourced from PubChem (CID 60836112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).