N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine

C11H16N4O — CID 66400798

IUPACN-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1ncon1
InChIInChI=1S/C11H16N4O/c1-2-5-12-7-10-4-3-6-15(10)8-11-13-9-16-14-11/h3-4,6,9,12H,2,5,7-8H2,1H3
InChIKeyWXGAECNHQJDHBN-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.42
Rot. Bonds6

About N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine

N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 66400798) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine
PubChem CID66400798
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1ncon1
InChIInChI=1S/C11H16N4O/c1-2-5-12-7-10-4-3-6-15(10)8-11-13-9-16-14-11/h3-4,6,9,12H,2,5,7-8H2,1H3
InChIKeyWXGAECNHQJDHBN-UHFFFAOYSA-N
XLogP1.42
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine (CID 66400798) is N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine is CCCNCc1cccn1Cc1ncon1.
What is the InChIKey of N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is WXGAECNHQJDHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-2-5-12-7-10-4-3-6-15(10)8-11-13-9-16-14-11/h3-4,6,9,12H,2,5,7-8H2,1H3.
What are the key properties of N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine?
N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 220.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 66400798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).