1-(4-aminoanilino)propane-2,2-diol

C9H14N2O2 — CID 67103383

IUPAC1-(4-aminoanilino)propane-2,2-diol
SMILESCC(O)(O)CNc1ccc(N)cc1
InChIInChI=1S/C9H14N2O2/c1-9(12,13)6-11-8-4-2-7(10)3-5-8/h2-5,11-13H,6,10H2,1H3
InChIKeyQLDZCYJJZFRTTE-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.38
Rot. Bonds3

About 1-(4-aminoanilino)propane-2,2-diol

1-(4-aminoanilino)propane-2,2-diol (PubChem CID 67103383) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(4-aminoanilino)propane-2,2-diol.

Molecular Properties

Compound Name1-(4-aminoanilino)propane-2,2-diol
PubChem CID67103383
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(4-aminoanilino)propane-2,2-diol
SMILESCC(O)(O)CNc1ccc(N)cc1
InChIInChI=1S/C9H14N2O2/c1-9(12,13)6-11-8-4-2-7(10)3-5-8/h2-5,11-13H,6,10H2,1H3
InChIKeyQLDZCYJJZFRTTE-UHFFFAOYSA-N
XLogP0.38
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoanilino)propane-2,2-diol?
The IUPAC name of 1-(4-aminoanilino)propane-2,2-diol (CID 67103383) is 1-(4-aminoanilino)propane-2,2-diol.
What is the SMILES notation for 1-(4-aminoanilino)propane-2,2-diol?
The canonical SMILES for 1-(4-aminoanilino)propane-2,2-diol is CC(O)(O)CNc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminoanilino)propane-2,2-diol?
The InChIKey is QLDZCYJJZFRTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(12,13)6-11-8-4-2-7(10)3-5-8/h2-5,11-13H,6,10H2,1H3.
What are the key properties of 1-(4-aminoanilino)propane-2,2-diol?
1-(4-aminoanilino)propane-2,2-diol has a molecular weight of 182.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoanilino)propane-2,2-diol is sourced from PubChem (CID 67103383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).