3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol

C11H20N2O2 — CID 82851108

IUPAC3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol
SMILESCCCC(N)c1ccn(CC(O)CO)c1
InChIInChI=1S/C11H20N2O2/c1-2-3-11(12)9-4-5-13(6-9)7-10(15)8-14/h4-6,10-11,14-15H,2-3,7-8,12H2,1H3
InChIKeyYZVFBYOYIJBTJN-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.64
Rot. Bonds6

About 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol

3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol (PubChem CID 82851108) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol
PubChem CID82851108
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol
SMILESCCCC(N)c1ccn(CC(O)CO)c1
InChIInChI=1S/C11H20N2O2/c1-2-3-11(12)9-4-5-13(6-9)7-10(15)8-14/h4-6,10-11,14-15H,2-3,7-8,12H2,1H3
InChIKeyYZVFBYOYIJBTJN-UHFFFAOYSA-N
XLogP0.64
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol (CID 82851108) is 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol is CCCC(N)c1ccn(CC(O)CO)c1.
What is the InChIKey of 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol?
The InChIKey is YZVFBYOYIJBTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-3-11(12)9-4-5-13(6-9)7-10(15)8-14/h4-6,10-11,14-15H,2-3,7-8,12H2,1H3.
What are the key properties of 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol?
3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol has a molecular weight of 212.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminobutyl)pyrrol-1-yl]propane-1,2-diol is sourced from PubChem (CID 82851108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).