2-[(4-aminophenyl)methylamino]ethanesulfonic acid

C9H14N2O3S — CID 21407783

IUPAC2-[(4-aminophenyl)methylamino]ethanesulfonic acid
SMILESNc1ccc(CNCCS(=O)(=O)O)cc1
InChIInChI=1S/C9H14N2O3S/c10-9-3-1-8(2-4-9)7-11-5-6-15(12,13)14/h1-4,11H,5-7,10H2,(H,12,13,14)
InChIKeyYYWCJBPXZQWLAH-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.25
Rot. Bonds5

About 2-[(4-aminophenyl)methylamino]ethanesulfonic acid

2-[(4-aminophenyl)methylamino]ethanesulfonic acid (PubChem CID 21407783) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylamino]ethanesulfonic acid
PubChem CID21407783
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-[(4-aminophenyl)methylamino]ethanesulfonic acid
SMILESNc1ccc(CNCCS(=O)(=O)O)cc1
InChIInChI=1S/C9H14N2O3S/c10-9-3-1-8(2-4-9)7-11-5-6-15(12,13)14/h1-4,11H,5-7,10H2,(H,12,13,14)
InChIKeyYYWCJBPXZQWLAH-UHFFFAOYSA-N
XLogP0.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(4-aminophenyl)methylamino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide
CID 90104457
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
CID 18439273
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430
3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
CID 59771621
2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide
CID 43552018

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(4-aminophenyl)methylamino]ethanesulfonic acid (CID 21407783) is 2-[(4-aminophenyl)methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-aminophenyl)methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-aminophenyl)methylamino]ethanesulfonic acid is Nc1ccc(CNCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylamino]ethanesulfonic acid?
The InChIKey is YYWCJBPXZQWLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c10-9-3-1-8(2-4-9)7-11-5-6-15(12,13)14/h1-4,11H,5-7,10H2,(H,12,13,14).
What are the key properties of 2-[(4-aminophenyl)methylamino]ethanesulfonic acid?
2-[(4-aminophenyl)methylamino]ethanesulfonic acid has a molecular weight of 230.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylamino]ethanesulfonic acid is sourced from PubChem (CID 21407783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).