methyl 3-amino-2-(benzylamino)benzoate

C15H16N2O2 — CID 112577696

IUPACmethyl 3-amino-2-(benzylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCc1ccccc1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)12-8-5-9-13(16)14(12)17-10-11-6-3-2-4-7-11/h2-9,17H,10,16H2,1H3
InChIKeyMMBJRUXULDPFQO-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-amino-2-(benzylamino)benzoate

methyl 3-amino-2-(benzylamino)benzoate (PubChem CID 112577696) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl 3-amino-2-(benzylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(benzylamino)benzoate
PubChem CID112577696
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-amino-2-(benzylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCc1ccccc1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)12-8-5-9-13(16)14(12)17-10-11-6-3-2-4-7-11/h2-9,17H,10,16H2,1H3
InChIKeyMMBJRUXULDPFQO-UHFFFAOYSA-N
XLogP2.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
CID 115935289
3-amino-2-(benzylamino)phenol
CID 162373513
methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
CID 115934435

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(benzylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(benzylamino)benzoate (CID 112577696) is methyl 3-amino-2-(benzylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(benzylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(benzylamino)benzoate is COC(=O)c1cccc(N)c1NCc1ccccc1.
What is the InChIKey of methyl 3-amino-2-(benzylamino)benzoate?
The InChIKey is MMBJRUXULDPFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-19-15(18)12-8-5-9-13(16)14(12)17-10-11-6-3-2-4-7-11/h2-9,17H,10,16H2,1H3.
What are the key properties of methyl 3-amino-2-(benzylamino)benzoate?
methyl 3-amino-2-(benzylamino)benzoate has a molecular weight of 256.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(benzylamino)benzoate is sourced from PubChem (CID 112577696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).