2-(1-aminoethyl)aniline;sulfuric acid

C8H14N2O4S — CID 67830169

IUPAC2-(1-aminoethyl)aniline;sulfuric acid
SMILESCC(N)c1ccccc1N.O=S(=O)(O)O
InChIInChI=1S/C8H12N2.H2O4S/c1-6(9)7-4-2-3-5-8(7)10;1-5(2,3)4/h2-6H,9-10H2,1H3;(H2,1,2,3,4)
InChIKeyCNNGFQIPXHEXFX-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.64
Rot. Bonds1

About 2-(1-aminoethyl)aniline;sulfuric acid

2-(1-aminoethyl)aniline;sulfuric acid (PubChem CID 67830169) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(1-aminoethyl)aniline;sulfuric acid.

Molecular Properties

Compound Name2-(1-aminoethyl)aniline;sulfuric acid
PubChem CID67830169
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-(1-aminoethyl)aniline;sulfuric acid
SMILESCC(N)c1ccccc1N.O=S(=O)(O)O
InChIInChI=1S/C8H12N2.H2O4S/c1-6(9)7-4-2-3-5-8(7)10;1-5(2,3)4/h2-6H,9-10H2,1H3;(H2,1,2,3,4)
InChIKeyCNNGFQIPXHEXFX-UHFFFAOYSA-N
XLogP0.64
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)aniline;sulfuric acid?
The IUPAC name of 2-(1-aminoethyl)aniline;sulfuric acid (CID 67830169) is 2-(1-aminoethyl)aniline;sulfuric acid.
What is the SMILES notation for 2-(1-aminoethyl)aniline;sulfuric acid?
The canonical SMILES for 2-(1-aminoethyl)aniline;sulfuric acid is CC(N)c1ccccc1N.O=S(=O)(O)O.
What is the InChIKey of 2-(1-aminoethyl)aniline;sulfuric acid?
The InChIKey is CNNGFQIPXHEXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.H2O4S/c1-6(9)7-4-2-3-5-8(7)10;1-5(2,3)4/h2-6H,9-10H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-(1-aminoethyl)aniline;sulfuric acid?
2-(1-aminoethyl)aniline;sulfuric acid has a molecular weight of 234.28 g/mol, XLogP of 0.64, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)aniline;sulfuric acid is sourced from PubChem (CID 67830169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).