2,2-bis(diethylamino)ethyl 4-aminobenzoate

C17H29N3O2 — CID 175218250

IUPAC2,2-bis(diethylamino)ethyl 4-aminobenzoate
SMILESCCN(CC)C(COC(=O)c1ccc(N)cc1)N(CC)CC
InChIInChI=1S/C17H29N3O2/c1-5-19(6-2)16(20(7-3)8-4)13-22-17(21)14-9-11-15(18)12-10-14/h9-12,16H,5-8,13,18H2,1-4H3
InChIKeyIALWGXHJDOYRJY-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.44
Rot. Bonds9

About 2,2-bis(diethylamino)ethyl 4-aminobenzoate

2,2-bis(diethylamino)ethyl 4-aminobenzoate (PubChem CID 175218250) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2,2-bis(diethylamino)ethyl 4-aminobenzoate.

Molecular Properties

Compound Name2,2-bis(diethylamino)ethyl 4-aminobenzoate
PubChem CID175218250
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name2,2-bis(diethylamino)ethyl 4-aminobenzoate
SMILESCCN(CC)C(COC(=O)c1ccc(N)cc1)N(CC)CC
InChIInChI=1S/C17H29N3O2/c1-5-19(6-2)16(20(7-3)8-4)13-22-17(21)14-9-11-15(18)12-10-14/h9-12,16H,5-8,13,18H2,1-4H3
InChIKeyIALWGXHJDOYRJY-UHFFFAOYSA-N
XLogP2.44
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
CID 141458660
2-methylpropyl 4-aminobenzoate
CID 23616374
ethyl 4-aminobenzoate
CID 2337
butane;ethyl 4-aminobenzoate
CID 67389405
methoxymethyl 4-aminobenzoate
CID 65364414
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
trimethylsilylmethyl 4-aminobenzoate
CID 13238788
azane;butyl 4-aminobenzoate
CID 175088613
trimethoxysilylmethyl 4-aminobenzoate
CID 13238790
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(diethylamino)ethyl 4-aminobenzoate?
The IUPAC name of 2,2-bis(diethylamino)ethyl 4-aminobenzoate (CID 175218250) is 2,2-bis(diethylamino)ethyl 4-aminobenzoate.
What is the SMILES notation for 2,2-bis(diethylamino)ethyl 4-aminobenzoate?
The canonical SMILES for 2,2-bis(diethylamino)ethyl 4-aminobenzoate is CCN(CC)C(COC(=O)c1ccc(N)cc1)N(CC)CC.
What is the InChIKey of 2,2-bis(diethylamino)ethyl 4-aminobenzoate?
The InChIKey is IALWGXHJDOYRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-19(6-2)16(20(7-3)8-4)13-22-17(21)14-9-11-15(18)12-10-14/h9-12,16H,5-8,13,18H2,1-4H3.
What are the key properties of 2,2-bis(diethylamino)ethyl 4-aminobenzoate?
2,2-bis(diethylamino)ethyl 4-aminobenzoate has a molecular weight of 307.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(diethylamino)ethyl 4-aminobenzoate is sourced from PubChem (CID 175218250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).