amino 4-butan-2-ylbenzoate

C11H15NO2 — CID 89484351

IUPACamino 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)ON)cc1
InChIInChI=1S/C11H15NO2/c1-3-8(2)9-4-6-10(7-5-9)11(13)14-12/h4-8H,3,12H2,1-2H3
InChIKeyJDHJIEFHSIADTP-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.23
Rot. Bonds3

About amino 4-butan-2-ylbenzoate

amino 4-butan-2-ylbenzoate (PubChem CID 89484351) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is amino 4-butan-2-ylbenzoate.

Molecular Properties

Compound Nameamino 4-butan-2-ylbenzoate
PubChem CID89484351
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameamino 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)ON)cc1
InChIInChI=1S/C11H15NO2/c1-3-8(2)9-4-6-10(7-5-9)11(13)14-12/h4-8H,3,12H2,1-2H3
InChIKeyJDHJIEFHSIADTP-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529
1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate
CID 67689363
3-amino-1-(4-butan-2-ylphenyl)butan-1-one
CID 116915577
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
[2-(2,6-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
CID 175615948
amino 4-(2-methylpropyl)benzoate
CID 163714335
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541

Frequently Asked Questions

What is the IUPAC name of amino 4-butan-2-ylbenzoate?
The IUPAC name of amino 4-butan-2-ylbenzoate (CID 89484351) is amino 4-butan-2-ylbenzoate.
What is the SMILES notation for amino 4-butan-2-ylbenzoate?
The canonical SMILES for amino 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)ON)cc1.
What is the InChIKey of amino 4-butan-2-ylbenzoate?
The InChIKey is JDHJIEFHSIADTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-8(2)9-4-6-10(7-5-9)11(13)14-12/h4-8H,3,12H2,1-2H3.
What are the key properties of amino 4-butan-2-ylbenzoate?
amino 4-butan-2-ylbenzoate has a molecular weight of 193.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-butan-2-ylbenzoate is sourced from PubChem (CID 89484351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).