methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate

C13H16N4O2 — CID 63296011

IUPACmethyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nccn2C)c(N)c1
InChIInChI=1S/C13H16N4O2/c1-17-6-5-15-12(17)8-16-11-4-3-9(7-10(11)14)13(18)19-2/h3-7,16H,8,14H2,1-2H3
InChIKeyPBAZMTONCCVPQD-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.40
Rot. Bonds4

About methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate

methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate (PubChem CID 63296011) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
PubChem CID63296011
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nccn2C)c(N)c1
InChIInChI=1S/C13H16N4O2/c1-17-6-5-15-12(17)8-16-11-4-3-9(7-10(11)14)13(18)19-2/h3-7,16H,8,14H2,1-2H3
InChIKeyPBAZMTONCCVPQD-UHFFFAOYSA-N
XLogP1.40
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
CID 114528693
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 63293527
methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
CID 113413205
2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 138489685
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
CID 82539404
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
CID 62525114
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate (CID 63296011) is methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2nccn2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate?
The InChIKey is PBAZMTONCCVPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-6-5-15-12(17)8-16-11-4-3-9(7-10(11)14)13(18)19-2/h3-7,16H,8,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate?
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate has a molecular weight of 260.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate is sourced from PubChem (CID 63296011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).