(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol

C20H19NO2 — CID 125479425

IUPAC(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol
SMILESOC[C@@H](O)CNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19NO2/c22-12-17(23)11-21-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21-23H,10-12H2/t17-/m0/s1
InChIKeyRRROFOSTWMHDMA-KRWDZBQOSA-N
MW305.38 g/mol
LogP3.03
Rot. Bonds5

About (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol

(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol (PubChem CID 125479425) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol
PubChem CID125479425
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol
SMILESOC[C@@H](O)CNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19NO2/c22-12-17(23)11-21-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21-23H,10-12H2/t17-/m0/s1
InChIKeyRRROFOSTWMHDMA-KRWDZBQOSA-N
XLogP3.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol?
The IUPAC name of (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol (CID 125479425) is (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol is OC[C@@H](O)CNCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol?
The InChIKey is RRROFOSTWMHDMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO2/c22-12-17(23)11-21-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21-23H,10-12H2/t17-/m0/s1.
What are the key properties of (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol?
(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol has a molecular weight of 305.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol is sourced from PubChem (CID 125479425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).