3-amino-2-methyl-4-propanimidoylbenzoic acid

C11H14N2O2 — CID 129029068

IUPAC3-amino-2-methyl-4-propanimidoylbenzoic acid
SMILES[H]/N=C(\CC)c1ccc(C(=O)O)c(C)c1N
InChIInChI=1S/C11H14N2O2/c1-3-9(12)8-5-4-7(11(14)15)6(2)10(8)13/h4-5,12H,3,13H2,1-2H3,(H,14,15)/b12-9+
InChIKeyDHWQVWYKBKKXEM-FMIVXFBMSA-N
MW206.24 g/mol
LogP2.05
Rot. Bonds3

About 3-amino-2-methyl-4-propanimidoylbenzoic acid

3-amino-2-methyl-4-propanimidoylbenzoic acid (PubChem CID 129029068) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-amino-2-methyl-4-propanimidoylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-4-propanimidoylbenzoic acid
PubChem CID129029068
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name3-amino-2-methyl-4-propanimidoylbenzoic acid
SMILES[H]/N=C(\CC)c1ccc(C(=O)O)c(C)c1N
InChIInChI=1S/C11H14N2O2/c1-3-9(12)8-5-4-7(11(14)15)6(2)10(8)13/h4-5,12H,3,13H2,1-2H3,(H,14,15)/b12-9+
InChIKeyDHWQVWYKBKKXEM-FMIVXFBMSA-N
XLogP2.05
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-4-propanimidoylbenzoic acid?
The IUPAC name of 3-amino-2-methyl-4-propanimidoylbenzoic acid (CID 129029068) is 3-amino-2-methyl-4-propanimidoylbenzoic acid.
What is the SMILES notation for 3-amino-2-methyl-4-propanimidoylbenzoic acid?
The canonical SMILES for 3-amino-2-methyl-4-propanimidoylbenzoic acid is [H]/N=C(\CC)c1ccc(C(=O)O)c(C)c1N.
What is the InChIKey of 3-amino-2-methyl-4-propanimidoylbenzoic acid?
The InChIKey is DHWQVWYKBKKXEM-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-3-9(12)8-5-4-7(11(14)15)6(2)10(8)13/h4-5,12H,3,13H2,1-2H3,(H,14,15)/b12-9+.
What are the key properties of 3-amino-2-methyl-4-propanimidoylbenzoic acid?
3-amino-2-methyl-4-propanimidoylbenzoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-4-propanimidoylbenzoic acid is sourced from PubChem (CID 129029068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).