tert-butyl 5-amino-2-butylbenzoate

C15H23NO2 — CID 174706198

IUPACtert-butyl 5-amino-2-butylbenzoate
SMILESCCCCc1ccc(N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-5-6-7-11-8-9-12(16)10-13(11)14(17)18-15(2,3)4/h8-10H,5-7,16H2,1-4H3
InChIKeyUILILFSAPUAYFX-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 5-amino-2-butylbenzoate

tert-butyl 5-amino-2-butylbenzoate (PubChem CID 174706198) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl 5-amino-2-butylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-amino-2-butylbenzoate
PubChem CID174706198
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nametert-butyl 5-amino-2-butylbenzoate
SMILESCCCCc1ccc(N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-5-6-7-11-8-9-12(16)10-13(11)14(17)18-15(2,3)4/h8-10H,5-7,16H2,1-4H3
InChIKeyUILILFSAPUAYFX-UHFFFAOYSA-N
XLogP3.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.57
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

tert-butyl 5-amino-2-(2-oxoethyl)benzoate
CID 171619426
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562
ethyl 2,5-dibutylbenzoate
CID 166059942
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
tert-butyl 2-amino-5-decylthiophene-3-carboxylate
CID 21030833
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
3-bromo-4-butylaniline
CID 126973176
5-amino-2-butylbenzenethiol
CID 57226028
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
4-amino-2-hexadecylbenzoic acid
CID 167455079
methyl 5-amino-2-(2-phenylethyl)benzoate
CID 22321866
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2-butylbenzoate?
The IUPAC name of tert-butyl 5-amino-2-butylbenzoate (CID 174706198) is tert-butyl 5-amino-2-butylbenzoate.
What is the SMILES notation for tert-butyl 5-amino-2-butylbenzoate?
The canonical SMILES for tert-butyl 5-amino-2-butylbenzoate is CCCCc1ccc(N)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-amino-2-butylbenzoate?
The InChIKey is UILILFSAPUAYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-6-7-11-8-9-12(16)10-13(11)14(17)18-15(2,3)4/h8-10H,5-7,16H2,1-4H3.
What are the key properties of tert-butyl 5-amino-2-butylbenzoate?
tert-butyl 5-amino-2-butylbenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2-butylbenzoate is sourced from PubChem (CID 174706198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).