4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol

C12H22N2O — CID 79355721

IUPAC4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol
SMILESCCC(N)c1ccn(CCC(C)(C)O)c1
InChIInChI=1S/C12H22N2O/c1-4-11(13)10-5-7-14(9-10)8-6-12(2,3)15/h5,7,9,11,15H,4,6,8,13H2,1-3H3
InChIKeyGSTHSHZOHXBVGZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.06
Rot. Bonds5

About 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol

4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol (PubChem CID 79355721) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol
PubChem CID79355721
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol
SMILESCCC(N)c1ccn(CCC(C)(C)O)c1
InChIInChI=1S/C12H22N2O/c1-4-11(13)10-5-7-14(9-10)8-6-12(2,3)15/h5,7,9,11,15H,4,6,8,13H2,1-3H3
InChIKeyGSTHSHZOHXBVGZ-UHFFFAOYSA-N
XLogP2.06
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol (CID 79355721) is 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol is CCC(N)c1ccn(CCC(C)(C)O)c1.
What is the InChIKey of 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol?
The InChIKey is GSTHSHZOHXBVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-11(13)10-5-7-14(9-10)8-6-12(2,3)15/h5,7,9,11,15H,4,6,8,13H2,1-3H3.
What are the key properties of 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol?
4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 79355721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).