4-acetamido-3-(diaminomethylamino)benzoic acid

C10H14N4O3 — CID 3364666

IUPAC4-acetamido-3-(diaminomethylamino)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1NC(N)N
InChIInChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)
InChIKeyHIXHCUDMJUERSJ-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.04
Rot. Bonds4

About 4-acetamido-3-(diaminomethylamino)benzoic acid

4-acetamido-3-(diaminomethylamino)benzoic acid (PubChem CID 3364666) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-acetamido-3-(diaminomethylamino)benzoic acid.

Molecular Properties

Compound Name4-acetamido-3-(diaminomethylamino)benzoic acid
PubChem CID3364666
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name4-acetamido-3-(diaminomethylamino)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1NC(N)N
InChIInChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)
InChIKeyHIXHCUDMJUERSJ-UHFFFAOYSA-N
XLogP-0.04
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-(diaminomethylamino)benzoic acid?
The IUPAC name of 4-acetamido-3-(diaminomethylamino)benzoic acid (CID 3364666) is 4-acetamido-3-(diaminomethylamino)benzoic acid.
What is the SMILES notation for 4-acetamido-3-(diaminomethylamino)benzoic acid?
The canonical SMILES for 4-acetamido-3-(diaminomethylamino)benzoic acid is CC(=O)Nc1ccc(C(=O)O)cc1NC(N)N.
What is the InChIKey of 4-acetamido-3-(diaminomethylamino)benzoic acid?
The InChIKey is HIXHCUDMJUERSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-acetamido-3-(diaminomethylamino)benzoic acid?
4-acetamido-3-(diaminomethylamino)benzoic acid has a molecular weight of 238.25 g/mol, XLogP of -0.04, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-(diaminomethylamino)benzoic acid is sourced from PubChem (CID 3364666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).