N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine

C16H23N3O — CID 137066214

IUPACN-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine
SMILESCCCCCC/N=C/c1[nH]c(-c2ccc[nH]2)cc1OC
InChIInChI=1S/C16H23N3O/c1-3-4-5-6-9-17-12-15-16(20-2)11-14(19-15)13-8-7-10-18-13/h7-8,10-12,18-19H,3-6,9H2,1-2H3/b17-12+
InChIKeyJXBIPGBCJNKHCL-SFQUDFHCSA-N
MW273.38 g/mol
LogP4.02
Rot. Bonds8

About N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine

N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine (PubChem CID 137066214) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine
PubChem CID137066214
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine
SMILESCCCCCC/N=C/c1[nH]c(-c2ccc[nH]2)cc1OC
InChIInChI=1S/C16H23N3O/c1-3-4-5-6-9-17-12-15-16(20-2)11-14(19-15)13-8-7-10-18-13/h7-8,10-12,18-19H,3-6,9H2,1-2H3/b17-12+
InChIKeyJXBIPGBCJNKHCL-SFQUDFHCSA-N
XLogP4.02
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.02
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 N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine?
The IUPAC name of N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine (CID 137066214) is N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine.
What is the SMILES notation for N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine?
The canonical SMILES for N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine is CCCCCC/N=C/c1[nH]c(-c2ccc[nH]2)cc1OC.
What is the InChIKey of N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine?
The InChIKey is JXBIPGBCJNKHCL-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-4-5-6-9-17-12-15-16(20-2)11-14(19-15)13-8-7-10-18-13/h7-8,10-12,18-19H,3-6,9H2,1-2H3/b17-12+.
What are the key properties of N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine?
N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine has a molecular weight of 273.38 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine is sourced from PubChem (CID 137066214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).