2-(benzylamino)propane-1,3-diol

C10H15NO2 — CID 14967214

IUPAC2-(benzylamino)propane-1,3-diol
SMILESOCC(CO)NCc1ccccc1
InChIInChI=1S/C10H15NO2/c12-7-10(8-13)11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2
InChIKeyVTZUQTNKNVREQW-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.13
Rot. Bonds5

About 2-(benzylamino)propane-1,3-diol

2-(benzylamino)propane-1,3-diol (PubChem CID 14967214) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-(benzylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(benzylamino)propane-1,3-diol
PubChem CID14967214
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-(benzylamino)propane-1,3-diol
SMILESOCC(CO)NCc1ccccc1
InChIInChI=1S/C10H15NO2/c12-7-10(8-13)11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2
InChIKeyVTZUQTNKNVREQW-UHFFFAOYSA-N
XLogP0.13
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)propane-1,3-diol?
The IUPAC name of 2-(benzylamino)propane-1,3-diol (CID 14967214) is 2-(benzylamino)propane-1,3-diol.
What is the SMILES notation for 2-(benzylamino)propane-1,3-diol?
The canonical SMILES for 2-(benzylamino)propane-1,3-diol is OCC(CO)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)propane-1,3-diol?
The InChIKey is VTZUQTNKNVREQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-7-10(8-13)11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2.
What are the key properties of 2-(benzylamino)propane-1,3-diol?
2-(benzylamino)propane-1,3-diol has a molecular weight of 181.24 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)propane-1,3-diol is sourced from PubChem (CID 14967214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).