ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid

C17H31N2O7P — CID 134109853

IUPACethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
SMILESCCOC(=O)c1ccc(N)cc1OCCN(C(C)C)C(C)C.O=P(O)(O)O
InChIInChI=1S/C17H28N2O3.H3O4P/c1-6-21-17(20)15-8-7-14(18)11-16(15)22-10-9-19(12(2)3)13(4)5;1-5(2,3)4/h7-8,11-13H,6,9-10,18H2,1-5H3;(H3,1,2,3,4)
InChIKeyKENKBSHPZCHHOH-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.01
Rot. Bonds8

About ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid

ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid (PubChem CID 134109853) has the molecular formula C17H31N2O7P and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
PubChem CID134109853
Molecular FormulaC17H31N2O7P
Molecular Weight406.42 g/mol
Exact Mass406.19
IUPAC Nameethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
SMILESCCOC(=O)c1ccc(N)cc1OCCN(C(C)C)C(C)C.O=P(O)(O)O
InChIInChI=1S/C17H28N2O3.H3O4P/c1-6-21-17(20)15-8-7-14(18)11-16(15)22-10-9-19(12(2)3)13(4)5;1-5(2,3)4/h7-8,11-13H,6,9-10,18H2,1-5H3;(H3,1,2,3,4)
InChIKeyKENKBSHPZCHHOH-UHFFFAOYSA-N
XLogP2.01
TPSA142.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]-N-methylbenzamide
CID 115505387
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
5-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoic acid
CID 115505662
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
CID 24996028
ethyl 4-amino-2-(2-thiophen-3-ylethoxy)benzoate
CID 106955324
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate
CID 106955362
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
CID 106955402
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid?
The IUPAC name of ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid (CID 134109853) is ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid.
What is the SMILES notation for ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid?
The canonical SMILES for ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid is CCOC(=O)c1ccc(N)cc1OCCN(C(C)C)C(C)C.O=P(O)(O)O.
What is the InChIKey of ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid?
The InChIKey is KENKBSHPZCHHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3.H3O4P/c1-6-21-17(20)15-8-7-14(18)11-16(15)22-10-9-19(12(2)3)13(4)5;1-5(2,3)4/h7-8,11-13H,6,9-10,18H2,1-5H3;(H3,1,2,3,4).
What are the key properties of ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid?
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid has a molecular weight of 406.42 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid is sourced from PubChem (CID 134109853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).