methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate

C14H16N2O3 — CID 62525114

IUPACmethyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C)o2)c(N)c1
InChIInChI=1S/C14H16N2O3/c1-9-3-5-11(19-9)8-16-13-6-4-10(7-12(13)15)14(17)18-2/h3-7,16H,8,15H2,1-2H3
InChIKeyWTTAUWVBBCASBS-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate

methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate (PubChem CID 62525114) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
PubChem CID62525114
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C)o2)c(N)c1
InChIInChI=1S/C14H16N2O3/c1-9-3-5-11(19-9)8-16-13-6-4-10(7-12(13)15)14(17)18-2/h3-7,16H,8,15H2,1-2H3
InChIKeyWTTAUWVBBCASBS-UHFFFAOYSA-N
XLogP2.57
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
4-amino-N,N-dimethyl-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 63358984
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 114180877
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate
CID 166689544
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
CID 65245847

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate (CID 62525114) is methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc(C)o2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate?
The InChIKey is WTTAUWVBBCASBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-3-5-11(19-9)8-16-13-6-4-10(7-12(13)15)14(17)18-2/h3-7,16H,8,15H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate?
methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate is sourced from PubChem (CID 62525114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).