2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol

C12H22N2O3 — CID 114008971

IUPAC2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol
SMILESCCCn1cccc1CNC(CO)(CO)CO
InChIInChI=1S/C12H22N2O3/c1-2-5-14-6-3-4-11(14)7-13-12(8-15,9-16)10-17/h3-4,6,13,15-17H,2,5,7-10H2,1H3
InChIKeyHTBUZWOEARRXPY-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.30
Rot. Bonds8

About 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol (PubChem CID 114008971) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol
PubChem CID114008971
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol
SMILESCCCn1cccc1CNC(CO)(CO)CO
InChIInChI=1S/C12H22N2O3/c1-2-5-14-6-3-4-11(14)7-13-12(8-15,9-16)10-17/h3-4,6,13,15-17H,2,5,7-10H2,1H3
InChIKeyHTBUZWOEARRXPY-UHFFFAOYSA-N
XLogP-0.30
TPSA77.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol (CID 114008971) is 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol is CCCn1cccc1CNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol?
The InChIKey is HTBUZWOEARRXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-5-14-6-3-4-11(14)7-13-12(8-15,9-16)10-17/h3-4,6,13,15-17H,2,5,7-10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol has a molecular weight of 242.32 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(1-propylpyrrol-2-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 114008971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).