3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid

C14H15N3O2 — CID 151921237

IUPAC3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid
SMILESNc1ccccc1Cc1c(N)cc(C(=O)O)cc1N
InChIInChI=1S/C14H15N3O2/c15-11-4-2-1-3-8(11)5-10-12(16)6-9(14(18)19)7-13(10)17/h1-4,6-7H,5,15-17H2,(H,18,19)
InChIKeySWUPTSPVERUXLR-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.72
Rot. Bonds3

About 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid

3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid (PubChem CID 151921237) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid
PubChem CID151921237
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid
SMILESNc1ccccc1Cc1c(N)cc(C(=O)O)cc1N
InChIInChI=1S/C14H15N3O2/c15-11-4-2-1-3-8(11)5-10-12(16)6-9(14(18)19)7-13(10)17/h1-4,6-7H,5,15-17H2,(H,18,19)
InChIKeySWUPTSPVERUXLR-UHFFFAOYSA-N
XLogP1.72
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
acetic acid;2-benzylaniline
CID 174872932
2-[(2-aminophenyl)methyl]aniline;aniline
CID 158811697
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174408593
2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
2-(2-aminophenyl)acetyl bromide;hydrobromide
CID 71437218
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
4-amino-3-(2-fluoroethyl)benzoic acid
CID 174510469
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
benzoic acid;methanamine
CID 158244769
5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid
CID 143466097
2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline
CID 139627417

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid?
The IUPAC name of 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid (CID 151921237) is 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid?
The canonical SMILES for 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid is Nc1ccccc1Cc1c(N)cc(C(=O)O)cc1N.
What is the InChIKey of 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid?
The InChIKey is SWUPTSPVERUXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-11-4-2-1-3-8(11)5-10-12(16)6-9(14(18)19)7-13(10)17/h1-4,6-7H,5,15-17H2,(H,18,19).
What are the key properties of 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid?
3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid is sourced from PubChem (CID 151921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).