2-(diethylamino)ethyl 2-amino-3-butylbenzoate

C17H28N2O2 — CID 174487618

IUPAC2-(diethylamino)ethyl 2-amino-3-butylbenzoate
SMILESCCCCc1cccc(C(=O)OCCN(CC)CC)c1N
InChIInChI=1S/C17H28N2O2/c1-4-7-9-14-10-8-11-15(16(14)18)17(20)21-13-12-19(5-2)6-3/h8,10-11H,4-7,9,12-13,18H2,1-3H3
InChIKeyVRVWSJDFOLKAQX-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.11
Rot. Bonds9

About 2-(diethylamino)ethyl 2-amino-3-butylbenzoate

2-(diethylamino)ethyl 2-amino-3-butylbenzoate (PubChem CID 174487618) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-amino-3-butylbenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-amino-3-butylbenzoate
PubChem CID174487618
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-(diethylamino)ethyl 2-amino-3-butylbenzoate
SMILESCCCCc1cccc(C(=O)OCCN(CC)CC)c1N
InChIInChI=1S/C17H28N2O2/c1-4-7-9-14-10-8-11-15(16(14)18)17(20)21-13-12-19(5-2)6-3/h8,10-11H,4-7,9,12-13,18H2,1-3H3
InChIKeyVRVWSJDFOLKAQX-UHFFFAOYSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 2-amino-3-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841851
2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
CID 24841866
1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
CID 156583233
ethyl 2-amino-3-butylbenzoate;N-ethylethanamine
CID 174560042
bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
CID 71441917
2-(diethylamino)ethyl 2-(2-oxopropyl)benzoate;hydrochloride
CID 159121513
ethyl 2-amino-3-propylbenzoate
CID 60835647
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
CID 175761932

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-amino-3-butylbenzoate?
The IUPAC name of 2-(diethylamino)ethyl 2-amino-3-butylbenzoate (CID 174487618) is 2-(diethylamino)ethyl 2-amino-3-butylbenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-amino-3-butylbenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-amino-3-butylbenzoate is CCCCc1cccc(C(=O)OCCN(CC)CC)c1N.
What is the InChIKey of 2-(diethylamino)ethyl 2-amino-3-butylbenzoate?
The InChIKey is VRVWSJDFOLKAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-7-9-14-10-8-11-15(16(14)18)17(20)21-13-12-19(5-2)6-3/h8,10-11H,4-7,9,12-13,18H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 2-amino-3-butylbenzoate?
2-(diethylamino)ethyl 2-amino-3-butylbenzoate has a molecular weight of 292.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-amino-3-butylbenzoate is sourced from PubChem (CID 174487618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).