2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol

C12H22N2O2 — CID 103270501

IUPAC2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol
SMILESCCn1ccc(CNC(CC)(CO)CO)c1
InChIInChI=1S/C12H22N2O2/c1-3-12(9-15,10-16)13-7-11-5-6-14(4-2)8-11/h5-6,8,13,15-16H,3-4,7,9-10H2,1-2H3
InChIKeyNWMWJBWZKNZSRZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.73
Rot. Bonds7

About 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol

2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol (PubChem CID 103270501) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol
PubChem CID103270501
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol
SMILESCCn1ccc(CNC(CC)(CO)CO)c1
InChIInChI=1S/C12H22N2O2/c1-3-12(9-15,10-16)13-7-11-5-6-14(4-2)8-11/h5-6,8,13,15-16H,3-4,7,9-10H2,1-2H3
InChIKeyNWMWJBWZKNZSRZ-UHFFFAOYSA-N
XLogP0.73
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol (CID 103270501) is 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol is CCn1ccc(CNC(CC)(CO)CO)c1.
What is the InChIKey of 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol?
The InChIKey is NWMWJBWZKNZSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-12(9-15,10-16)13-7-11-5-6-14(4-2)8-11/h5-6,8,13,15-16H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol?
2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol has a molecular weight of 226.32 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-ethylpyrrol-3-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 103270501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).