methyl 4-[bis(2-hydroxyethyl)amino]benzoate

C12H17NO4 — CID 14650314

IUPACmethyl 4-[bis(2-hydroxyethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C12H17NO4/c1-17-12(16)10-2-4-11(5-3-10)13(6-8-14)7-9-15/h2-5,14-15H,6-9H2,1H3
InChIKeyMHYNCDVUQPTYPL-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.26
Rot. Bonds6

About methyl 4-[bis(2-hydroxyethyl)amino]benzoate

methyl 4-[bis(2-hydroxyethyl)amino]benzoate (PubChem CID 14650314) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 4-[bis(2-hydroxyethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(2-hydroxyethyl)amino]benzoate
PubChem CID14650314
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 4-[bis(2-hydroxyethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C12H17NO4/c1-17-12(16)10-2-4-11(5-3-10)13(6-8-14)7-9-15/h2-5,14-15H,6-9H2,1H3
InChIKeyMHYNCDVUQPTYPL-UHFFFAOYSA-N
XLogP0.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
CID 117013533
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
methyl 2-[4-[bis(2-hydroxyethyl)amino]phenoxy]acetate
CID 22096865
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
carbamic acid;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol
CID 71435780

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(2-hydroxyethyl)amino]benzoate?
The IUPAC name of methyl 4-[bis(2-hydroxyethyl)amino]benzoate (CID 14650314) is methyl 4-[bis(2-hydroxyethyl)amino]benzoate.
What is the SMILES notation for methyl 4-[bis(2-hydroxyethyl)amino]benzoate?
The canonical SMILES for methyl 4-[bis(2-hydroxyethyl)amino]benzoate is COC(=O)c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of methyl 4-[bis(2-hydroxyethyl)amino]benzoate?
The InChIKey is MHYNCDVUQPTYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-17-12(16)10-2-4-11(5-3-10)13(6-8-14)7-9-15/h2-5,14-15H,6-9H2,1H3.
What are the key properties of methyl 4-[bis(2-hydroxyethyl)amino]benzoate?
methyl 4-[bis(2-hydroxyethyl)amino]benzoate has a molecular weight of 239.27 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(2-hydroxyethyl)amino]benzoate is sourced from PubChem (CID 14650314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).