4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid

C10H13N3O2 — CID 66895076

IUPAC4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid
SMILESCc1cc(CN=C(N)N)ccc1C(=O)O
InChIInChI=1S/C10H13N3O2/c1-6-4-7(5-13-10(11)12)2-3-8(6)9(14)15/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyZBRJTKHLPXNSOE-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.47
Rot. Bonds3

About 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid

4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid (PubChem CID 66895076) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid
PubChem CID66895076
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid
SMILESCc1cc(CN=C(N)N)ccc1C(=O)O
InChIInChI=1S/C10H13N3O2/c1-6-4-7(5-13-10(11)12)2-3-8(6)9(14)15/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyZBRJTKHLPXNSOE-UHFFFAOYSA-N
XLogP0.47
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
4-hexadecyl-2-methylbenzoic acid
CID 57019926
4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
4-carbamothioyl-2-methylbenzoic acid
CID 87194457
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid
CID 70007981
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid
CID 87229715
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid (CID 66895076) is 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid is Cc1cc(CN=C(N)N)ccc1C(=O)O.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid?
The InChIKey is ZBRJTKHLPXNSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6-4-7(5-13-10(11)12)2-3-8(6)9(14)15/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13).
What are the key properties of 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid?
4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 66895076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).