2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride

C17H29ClN2O2 — CID 27891

IUPAC2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride
SMILESCCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1.[Cl-]
InChIInChI=1S/C17H28N2O2.ClH/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3;/h8-11,18H,4-7,12-14H2,1-3H3;1H
InChIKeyXTIUAXFQEAMQRU-UHFFFAOYSA-N
MW328.88 g/mol
LogP-1.02
Rot. Bonds10

About 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride

2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride (PubChem CID 27891) has the molecular formula C17H29ClN2O2 and a molecular weight of 328.88 g/mol. Its IUPAC name is 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride.

Molecular Properties

Compound Name2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride
PubChem CID27891
Molecular FormulaC17H29ClN2O2
Molecular Weight328.88 g/mol
Exact Mass328.19
IUPAC Name2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride
SMILESCCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1.[Cl-]
InChIInChI=1S/C17H28N2O2.ClH/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3;/h8-11,18H,4-7,12-14H2,1-3H3;1H
InChIKeyXTIUAXFQEAMQRU-UHFFFAOYSA-N
XLogP-1.02
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride?
The IUPAC name of 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride (CID 27891) is 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride.
What is the SMILES notation for 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride?
The canonical SMILES for 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride is CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1.[Cl-].
What is the InChIKey of 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride?
The InChIKey is XTIUAXFQEAMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2.ClH/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3;/h8-11,18H,4-7,12-14H2,1-3H3;1H.
What are the key properties of 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride?
2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride has a molecular weight of 328.88 g/mol, XLogP of -1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium chloride is sourced from PubChem (CID 27891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).