3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid

C14H16N2O3 — CID 61424468

IUPAC3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1occc1CN(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H16N2O3/c1-9-11(5-6-19-9)8-16(2)13-4-3-10(14(17)18)7-12(13)15/h3-7H,8,15H2,1-2H3,(H,17,18)
InChIKeyUIEIPBMUOZRLQL-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.50
Rot. Bonds4

About 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid

3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid (PubChem CID 61424468) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
PubChem CID61424468
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1occc1CN(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H16N2O3/c1-9-11(5-6-19-9)8-16(2)13-4-3-10(14(17)18)7-12(13)15/h3-7H,8,15H2,1-2H3,(H,17,18)
InChIKeyUIEIPBMUOZRLQL-UHFFFAOYSA-N
XLogP2.50
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.50
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

5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 62515703
3-amino-4-[(5-chloro-2-fluorophenyl)methyl-methylamino]benzoic acid
CID 103046894
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 63117529
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
CID 115127624
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 107194590
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 61426683
3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
CID 63191426
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid (CID 61424468) is 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid is Cc1occc1CN(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The InChIKey is UIEIPBMUOZRLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-11(5-6-19-9)8-16(2)13-4-3-10(14(17)18)7-12(13)15/h3-7H,8,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 61424468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).