methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate

C12H18N2O4 — CID 171858622

IUPACmethyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
SMILESCNCC(O)C(O)c1cc(N)cc(C(=O)OC)c1
InChIInChI=1S/C12H18N2O4/c1-14-6-10(15)11(16)7-3-8(12(17)18-2)5-9(13)4-7/h3-5,10-11,14-16H,6,13H2,1-2H3
InChIKeyHZCSDTHRPQLXTP-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.33
Rot. Bonds5

About methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate

methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate (PubChem CID 171858622) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
PubChem CID171858622
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
SMILESCNCC(O)C(O)c1cc(N)cc(C(=O)OC)c1
InChIInChI=1S/C12H18N2O4/c1-14-6-10(15)11(16)7-3-8(12(17)18-2)5-9(13)4-7/h3-5,10-11,14-16H,6,13H2,1-2H3
InChIKeyHZCSDTHRPQLXTP-UHFFFAOYSA-N
XLogP-0.33
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.33
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

4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carboxylate
CID 171858393
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]pyrimidine-2-carboxylate
CID 171858316
methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
CID 171858509
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
methyl 6-chloro-5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carboxylate
CID 171858607
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate?
The IUPAC name of methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate (CID 171858622) is methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate?
The canonical SMILES for methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate is CNCC(O)C(O)c1cc(N)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate?
The InChIKey is HZCSDTHRPQLXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-14-6-10(15)11(16)7-3-8(12(17)18-2)5-9(13)4-7/h3-5,10-11,14-16H,6,13H2,1-2H3.
What are the key properties of methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate?
methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate has a molecular weight of 254.29 g/mol, XLogP of -0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate is sourced from PubChem (CID 171858622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).