methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate

C12H18N2O4 — CID 82786040

IUPACmethyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(CCO)CCO)c1
InChIInChI=1S/C12H18N2O4/c1-18-12(17)9-2-3-10(13)11(8-9)14(4-6-15)5-7-16/h2-3,8,15-16H,4-7,13H2,1H3
InChIKeyVFENBBAKIDIKBO-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.15
Rot. Bonds6

About methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate

methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate (PubChem CID 82786040) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
PubChem CID82786040
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(CCO)CCO)c1
InChIInChI=1S/C12H18N2O4/c1-18-12(17)9-2-3-10(13)11(8-9)14(4-6-15)5-7-16/h2-3,8,15-16H,4-7,13H2,1H3
InChIKeyVFENBBAKIDIKBO-UHFFFAOYSA-N
XLogP-0.15
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate 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

methyl 4-amino-3-(dibutylamino)benzoate
CID 82785041
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid
CID 82785312
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
methyl 4-amino-3-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 82785013
4-amino-3-(dipropylamino)benzoic acid
CID 82791278
methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
CID 82785994

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate (CID 82786040) is methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate is COC(=O)c1ccc(N)c(N(CCO)CCO)c1.
What is the InChIKey of methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate?
The InChIKey is VFENBBAKIDIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-18-12(17)9-2-3-10(13)11(8-9)14(4-6-15)5-7-16/h2-3,8,15-16H,4-7,13H2,1H3.
What are the key properties of methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate?
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate has a molecular weight of 254.29 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate is sourced from PubChem (CID 82786040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).