methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate

C13H19NO4 — CID 171858509

IUPACmethyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
SMILESCNCC(O)C(O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C13H19NO4/c1-8-4-5-9(13(17)18-3)6-10(8)12(16)11(15)7-14-2/h4-6,11-12,14-16H,7H2,1-3H3
InChIKeyZZQNTTREGVNWNY-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.40
Rot. Bonds5

About methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate

methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate (PubChem CID 171858509) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
PubChem CID171858509
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
SMILESCNCC(O)C(O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C13H19NO4/c1-8-4-5-9(13(17)18-3)6-10(8)12(16)11(15)7-14-2/h4-6,11-12,14-16H,7H2,1-3H3
InChIKeyZZQNTTREGVNWNY-UHFFFAOYSA-N
XLogP0.40
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 6-chloro-5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carboxylate
CID 171858607
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
CID 171858622
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carboxylate
CID 171858393
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
CID 103836778
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate (CID 171858509) is methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate is CNCC(O)C(O)c1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate?
The InChIKey is ZZQNTTREGVNWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-4-5-9(13(17)18-3)6-10(8)12(16)11(15)7-14-2/h4-6,11-12,14-16H,7H2,1-3H3.
What are the key properties of methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate?
methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate has a molecular weight of 253.30 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate is sourced from PubChem (CID 171858509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).