propan-2-yl 4-(butylamino)benzoate

C14H21NO2 — CID 43228867

IUPACpropan-2-yl 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-4-5-10-15-13-8-6-12(7-9-13)14(16)17-11(2)3/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyJIFZWZBGQYTCGJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.46
Rot. Bonds6

About propan-2-yl 4-(butylamino)benzoate

propan-2-yl 4-(butylamino)benzoate (PubChem CID 43228867) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is propan-2-yl 4-(butylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(butylamino)benzoate
PubChem CID43228867
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namepropan-2-yl 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-4-5-10-15-13-8-6-12(7-9-13)14(16)17-11(2)3/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyJIFZWZBGQYTCGJ-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(2-methylpentylamino)benzoate
CID 43684020
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
1-ethoxypropan-2-yl 4-(2-hydroxyethylamino)benzoate
CID 103489106
propan-2-yl 4-ethylbenzoate
CID 583760
1-(butylamino)propan-2-yl 4-fluorobenzoate
CID 82532294

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(butylamino)benzoate?
The IUPAC name of propan-2-yl 4-(butylamino)benzoate (CID 43228867) is propan-2-yl 4-(butylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(butylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(butylamino)benzoate is CCCCNc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-(butylamino)benzoate?
The InChIKey is JIFZWZBGQYTCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-10-15-13-8-6-12(7-9-13)14(16)17-11(2)3/h6-9,11,15H,4-5,10H2,1-3H3.
What are the key properties of propan-2-yl 4-(butylamino)benzoate?
propan-2-yl 4-(butylamino)benzoate has a molecular weight of 235.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(butylamino)benzoate is sourced from PubChem (CID 43228867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).