propyl 5-amino-2-(propylamino)benzoate

C13H20N2O2 — CID 100638070

IUPACpropyl 5-amino-2-(propylamino)benzoate
SMILESCCCNc1ccc(N)cc1C(=O)OCCC
InChIInChI=1S/C13H20N2O2/c1-3-7-15-12-6-5-10(14)9-11(12)13(16)17-8-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyZCZMECZQKPIBIV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.66
Rot. Bonds6

About propyl 5-amino-2-(propylamino)benzoate

propyl 5-amino-2-(propylamino)benzoate (PubChem CID 100638070) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is propyl 5-amino-2-(propylamino)benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-(propylamino)benzoate
PubChem CID100638070
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namepropyl 5-amino-2-(propylamino)benzoate
SMILESCCCNc1ccc(N)cc1C(=O)OCCC
InChIInChI=1S/C13H20N2O2/c1-3-7-15-12-6-5-10(14)9-11(12)13(16)17-8-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyZCZMECZQKPIBIV-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
propyl 5-amino-2-(methylamino)benzoate
CID 100637694
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
propan-2-yl 5-amino-2-(butylamino)benzoate
CID 100638483
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642
5-amino-N-cyclopropyl-2-(propylamino)benzamide
CID 100638190
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
propyl 5-amino-2-(2-ethoxyanilino)benzoate
CID 100648721

Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-(propylamino)benzoate?
The IUPAC name of propyl 5-amino-2-(propylamino)benzoate (CID 100638070) is propyl 5-amino-2-(propylamino)benzoate.
What is the SMILES notation for propyl 5-amino-2-(propylamino)benzoate?
The canonical SMILES for propyl 5-amino-2-(propylamino)benzoate is CCCNc1ccc(N)cc1C(=O)OCCC.
What is the InChIKey of propyl 5-amino-2-(propylamino)benzoate?
The InChIKey is ZCZMECZQKPIBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-7-15-12-6-5-10(14)9-11(12)13(16)17-8-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of propyl 5-amino-2-(propylamino)benzoate?
propyl 5-amino-2-(propylamino)benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-(propylamino)benzoate is sourced from PubChem (CID 100638070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).