1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine

C13H24N2O — CID 106457551

IUPAC1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine
SMILESCCCOCCn1cccc1CC(N)CC
InChIInChI=1S/C13H24N2O/c1-3-9-16-10-8-15-7-5-6-13(15)11-12(14)4-2/h5-7,12H,3-4,8-11,14H2,1-2H3
InChIKeyGSHDINSBSJWDBD-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.19
Rot. Bonds8

About 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine

1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine (PubChem CID 106457551) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine
PubChem CID106457551
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine
SMILESCCCOCCn1cccc1CC(N)CC
InChIInChI=1S/C13H24N2O/c1-3-9-16-10-8-15-7-5-6-13(15)11-12(14)4-2/h5-7,12H,3-4,8-11,14H2,1-2H3
InChIKeyGSHDINSBSJWDBD-UHFFFAOYSA-N
XLogP2.19
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine (CID 106457551) is 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine is CCCOCCn1cccc1CC(N)CC.
What is the InChIKey of 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine?
The InChIKey is GSHDINSBSJWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-3-9-16-10-8-15-7-5-6-13(15)11-12(14)4-2/h5-7,12H,3-4,8-11,14H2,1-2H3.
What are the key properties of 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine?
1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine has a molecular weight of 224.35 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-propoxyethyl)pyrrol-2-yl]butan-2-amine is sourced from PubChem (CID 106457551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).