2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline

C16H22N2O3 — CID 69498247

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline
SMILESNC(CO)(CO)CO.Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H11N.C4H11NO3/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5-4(1-6,2-7)3-8/h1-9H,13H2;6-8H,1-3,5H2
InChIKeyHIJBUFOXXUWGGC-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.60
Rot. Bonds4

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline (PubChem CID 69498247) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline
PubChem CID69498247
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline
SMILESNC(CO)(CO)CO.Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H11N.C4H11NO3/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5-4(1-6,2-7)3-8/h1-9H,13H2;6-8H,1-3,5H2
InChIKeyHIJBUFOXXUWGGC-UHFFFAOYSA-N
XLogP0.60
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline (CID 69498247) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline is NC(CO)(CO)CO.Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline?
The InChIKey is HIJBUFOXXUWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C4H11NO3/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5-4(1-6,2-7)3-8/h1-9H,13H2;6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline?
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline has a molecular weight of 290.36 g/mol, XLogP of 0.60, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline is sourced from PubChem (CID 69498247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).