2-[(4-aminophenyl)methyl]propane-1,3-diol

C10H15NO2 — CID 19593975

IUPAC2-[(4-aminophenyl)methyl]propane-1,3-diol
SMILESNc1ccc(CC(CO)CO)cc1
InChIInChI=1S/C10H15NO2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9,12-13H,5-7,11H2
InChIKeyPWVWEMMXROQFBY-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.41
Rot. Bonds4

About 2-[(4-aminophenyl)methyl]propane-1,3-diol

2-[(4-aminophenyl)methyl]propane-1,3-diol (PubChem CID 19593975) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]propane-1,3-diol
PubChem CID19593975
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-[(4-aminophenyl)methyl]propane-1,3-diol
SMILESNc1ccc(CC(CO)CO)cc1
InChIInChI=1S/C10H15NO2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9,12-13H,5-7,11H2
InChIKeyPWVWEMMXROQFBY-UHFFFAOYSA-N
XLogP0.41
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(4-aminophenyl)methyl]propane-1,3-diol (CID 19593975) is 2-[(4-aminophenyl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(4-aminophenyl)methyl]propane-1,3-diol is Nc1ccc(CC(CO)CO)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]propane-1,3-diol?
The InChIKey is PWVWEMMXROQFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9,12-13H,5-7,11H2.
What are the key properties of 2-[(4-aminophenyl)methyl]propane-1,3-diol?
2-[(4-aminophenyl)methyl]propane-1,3-diol has a molecular weight of 181.24 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]propane-1,3-diol is sourced from PubChem (CID 19593975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).