[butyl(propan-2-yl)amino] benzoate

C14H21NO2 — CID 163908227

IUPAC[butyl(propan-2-yl)amino] benzoate
SMILESCCCCN(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-4-5-11-15(12(2)3)17-14(16)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeyQPVFBOQFNAHHLO-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.27
Rot. Bonds6

About [butyl(propan-2-yl)amino] benzoate

[butyl(propan-2-yl)amino] benzoate (PubChem CID 163908227) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [butyl(propan-2-yl)amino] benzoate.

Molecular Properties

Compound Name[butyl(propan-2-yl)amino] benzoate
PubChem CID163908227
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[butyl(propan-2-yl)amino] benzoate
SMILESCCCCN(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-4-5-11-15(12(2)3)17-14(16)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeyQPVFBOQFNAHHLO-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.27
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

[acetyl(butyl)amino] benzoate
CID 152981173
[methyl(propyl)amino] benzoate
CID 87875558
methyl benzoate;pentane
CID 142510193
benzoic acid;dibutylcarbamic acid
CID 160812669
(111C)butyl benzoate
CID 11994383
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
1-hydroxydecyl benzoate
CID 54112556
[ethoxycarbonyl(propyl)amino] benzoate
CID 91465918
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
1-phenyl-2-[propan-2-yl(propyl)amino]propan-1-one
CID 43795382
[(2S)-pentan-2-yl] benzoate
CID 101019298

Frequently Asked Questions

What is the IUPAC name of [butyl(propan-2-yl)amino] benzoate?
The IUPAC name of [butyl(propan-2-yl)amino] benzoate (CID 163908227) is [butyl(propan-2-yl)amino] benzoate.
What is the SMILES notation for [butyl(propan-2-yl)amino] benzoate?
The canonical SMILES for [butyl(propan-2-yl)amino] benzoate is CCCCN(OC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [butyl(propan-2-yl)amino] benzoate?
The InChIKey is QPVFBOQFNAHHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-11-15(12(2)3)17-14(16)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of [butyl(propan-2-yl)amino] benzoate?
[butyl(propan-2-yl)amino] benzoate has a molecular weight of 235.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(propan-2-yl)amino] benzoate is sourced from PubChem (CID 163908227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).