methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate

C13H20N2O4 — CID 106184215

IUPACmethyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate
SMILESCOCC(CO)Nc1cc(C)c(N)c(C(=O)OC)c1
InChIInChI=1S/C13H20N2O4/c1-8-4-9(15-10(6-16)7-18-2)5-11(12(8)14)13(17)19-3/h4-5,10,15-16H,6-7,14H2,1-3H3
InChIKeyRZKOVEBQKMIMFX-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.78
Rot. Bonds6

About methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate

methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate (PubChem CID 106184215) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate
PubChem CID106184215
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate
SMILESCOCC(CO)Nc1cc(C)c(N)c(C(=O)OC)c1
InChIInChI=1S/C13H20N2O4/c1-8-4-9(15-10(6-16)7-18-2)5-11(12(8)14)13(17)19-3/h4-5,10,15-16H,6-7,14H2,1-3H3
InChIKeyRZKOVEBQKMIMFX-UHFFFAOYSA-N
XLogP0.78
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
CID 106154587
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate
CID 106250848
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate
CID 106119813
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
2-(4-aminoanilino)-3-methoxypropan-1-ol
CID 106183923
methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
CID 82882452
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate
CID 112624056
methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate
CID 103505146

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate?
The IUPAC name of methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate (CID 106184215) is methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate is COCC(CO)Nc1cc(C)c(N)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate?
The InChIKey is RZKOVEBQKMIMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8-4-9(15-10(6-16)7-18-2)5-11(12(8)14)13(17)19-3/h4-5,10,15-16H,6-7,14H2,1-3H3.
What are the key properties of methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate?
methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate has a molecular weight of 268.31 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate is sourced from PubChem (CID 106184215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).