ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate

C14H22N2O4 — CID 171891138

IUPACethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)CCNC)c1
InChIInChI=1S/C14H22N2O4/c1-3-20-14(19)9-4-5-11(15)10(8-9)13(18)12(17)6-7-16-2/h4-5,8,12-13,16-18H,3,6-7,15H2,1-2H3
InChIKeyAFLQUTHVFOTZJK-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.45
Rot. Bonds7

About ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate

ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate (PubChem CID 171891138) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
PubChem CID171891138
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)CCNC)c1
InChIInChI=1S/C14H22N2O4/c1-3-20-14(19)9-4-5-11(15)10(8-9)13(18)12(17)6-7-16-2/h4-5,8,12-13,16-18H,3,6-7,15H2,1-2H3
InChIKeyAFLQUTHVFOTZJK-UHFFFAOYSA-N
XLogP0.45
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
CID 171871151
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
CID 170496630
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
The IUPAC name of ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate (CID 171891138) is ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
The canonical SMILES for ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate is CCOC(=O)c1ccc(N)c(C(O)C(O)CCNC)c1.
What is the InChIKey of ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
The InChIKey is AFLQUTHVFOTZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-20-14(19)9-4-5-11(15)10(8-9)13(18)12(17)6-7-16-2/h4-5,8,12-13,16-18H,3,6-7,15H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate has a molecular weight of 282.34 g/mol, XLogP of 0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate is sourced from PubChem (CID 171891138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).