1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine

C13H16N4 — CID 3082083

IUPAC1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine
SMILESC(=N/CCC/N=C/c1ccc[nH]1)\c1ccc[nH]1
InChIInChI=1S/C13H16N4/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13/h1-2,4-5,8-11,16-17H,3,6-7H2/b14-10+,15-11+
InChIKeyPBFQWNIOAMTZNN-WFYKWJGLSA-N
MW228.30 g/mol
LogP2.27
Rot. Bonds6

About 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine

1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine (PubChem CID 3082083) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine
PubChem CID3082083
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine
SMILESC(=N/CCC/N=C/c1ccc[nH]1)\c1ccc[nH]1
InChIInChI=1S/C13H16N4/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13/h1-2,4-5,8-11,16-17H,3,6-7H2/b14-10+,15-11+
InChIKeyPBFQWNIOAMTZNN-WFYKWJGLSA-N
XLogP2.27
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine?
The IUPAC name of 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine (CID 3082083) is 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine?
The canonical SMILES for 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine is C(=N/CCC/N=C/c1ccc[nH]1)\c1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine?
The InChIKey is PBFQWNIOAMTZNN-WFYKWJGLSA-N. The full InChI is InChI=1S/C13H16N4/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13/h1-2,4-5,8-11,16-17H,3,6-7H2/b14-10+,15-11+.
What are the key properties of 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine?
1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine has a molecular weight of 228.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)-N-[3-(1H-pyrrol-2-ylmethylideneamino)propyl]methanimine is sourced from PubChem (CID 3082083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).