2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid

C12H16N2O3 — CID 160649455

IUPAC2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid
SMILESCOc1c(C)ccc(C(=O)O)c1/N=C/N(C)C
InChIInChI=1S/C12H16N2O3/c1-8-5-6-9(12(15)16)10(11(8)17-4)13-7-14(2)3/h5-7H,1-4H3,(H,15,16)/b13-7+
InChIKeyRKFMDDMFUHVCTD-NTUHNPAUSA-N
MW236.27 g/mol
LogP1.92
Rot. Bonds4

About 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid

2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid (PubChem CID 160649455) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid
PubChem CID160649455
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid
SMILESCOc1c(C)ccc(C(=O)O)c1/N=C/N(C)C
InChIInChI=1S/C12H16N2O3/c1-8-5-6-9(12(15)16)10(11(8)17-4)13-7-14(2)3/h5-7H,1-4H3,(H,15,16)/b13-7+
InChIKeyRKFMDDMFUHVCTD-NTUHNPAUSA-N
XLogP1.92
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid?
The IUPAC name of 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid (CID 160649455) is 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid?
The canonical SMILES for 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid is COc1c(C)ccc(C(=O)O)c1/N=C/N(C)C.
What is the InChIKey of 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid?
The InChIKey is RKFMDDMFUHVCTD-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-5-6-9(12(15)16)10(11(8)17-4)13-7-14(2)3/h5-7H,1-4H3,(H,15,16)/b13-7+.
What are the key properties of 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid?
2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylideneamino)-3-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 160649455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).