amino 4-butylbenzoate

C11H15NO2 — CID 68976158

IUPACamino 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)ON)cc1
InChIInChI=1S/C11H15NO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)14-12/h5-8H,2-4,12H2,1H3
InChIKeyVVMKBBMJTBBDBF-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.06
Rot. Bonds4

About amino 4-butylbenzoate

amino 4-butylbenzoate (PubChem CID 68976158) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is amino 4-butylbenzoate.

Molecular Properties

Compound Nameamino 4-butylbenzoate
PubChem CID68976158
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameamino 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)ON)cc1
InChIInChI=1S/C11H15NO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)14-12/h5-8H,2-4,12H2,1H3
InChIKeyVVMKBBMJTBBDBF-UHFFFAOYSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.06
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

hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 4-octylbenzoate
CID 19591720
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302

Frequently Asked Questions

What is the IUPAC name of amino 4-butylbenzoate?
The IUPAC name of amino 4-butylbenzoate (CID 68976158) is amino 4-butylbenzoate.
What is the SMILES notation for amino 4-butylbenzoate?
The canonical SMILES for amino 4-butylbenzoate is CCCCc1ccc(C(=O)ON)cc1.
What is the InChIKey of amino 4-butylbenzoate?
The InChIKey is VVMKBBMJTBBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)14-12/h5-8H,2-4,12H2,1H3.
What are the key properties of amino 4-butylbenzoate?
amino 4-butylbenzoate has a molecular weight of 193.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-butylbenzoate is sourced from PubChem (CID 68976158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).