[acetyl(butyl)amino] benzoate

C13H17NO3 — CID 152981173

IUPAC[acetyl(butyl)amino] benzoate
SMILESCCCCN(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C13H17NO3/c1-3-4-10-14(11(2)15)17-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyUUKDKNOPLFBJTL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.41
Rot. Bonds4

About [acetyl(butyl)amino] benzoate

[acetyl(butyl)amino] benzoate (PubChem CID 152981173) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [acetyl(butyl)amino] benzoate.

Molecular Properties

Compound Name[acetyl(butyl)amino] benzoate
PubChem CID152981173
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[acetyl(butyl)amino] benzoate
SMILESCCCCN(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C13H17NO3/c1-3-4-10-14(11(2)15)17-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyUUKDKNOPLFBJTL-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[butyl(propan-2-yl)amino] benzoate
CID 163908227
[ethoxycarbonyl(propyl)amino] benzoate
CID 91465918
[methyl(propyl)amino] benzoate
CID 87875558
methyl benzoate;pentane
CID 142510193
benzoic acid;dibutylcarbamic acid
CID 160812669
(111C)butyl benzoate
CID 11994383
1-hydroxydecyl benzoate
CID 54112556
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
benzoyloxy(benzyl)carbamic acid
CID 88793521
hexane;1-phenylethanone
CID 160797049
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of [acetyl(butyl)amino] benzoate?
The IUPAC name of [acetyl(butyl)amino] benzoate (CID 152981173) is [acetyl(butyl)amino] benzoate.
What is the SMILES notation for [acetyl(butyl)amino] benzoate?
The canonical SMILES for [acetyl(butyl)amino] benzoate is CCCCN(OC(=O)c1ccccc1)C(C)=O.
What is the InChIKey of [acetyl(butyl)amino] benzoate?
The InChIKey is UUKDKNOPLFBJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-10-14(11(2)15)17-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [acetyl(butyl)amino] benzoate?
[acetyl(butyl)amino] benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(butyl)amino] benzoate is sourced from PubChem (CID 152981173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).