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

C14H19N3O — CID 135610509

IUPAC1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=N/CC(C)C
InChIInChI=1S/C14H19N3O/c1-10(2)8-15-9-13-14(18-3)7-12(17-13)11-5-4-6-16-11/h4-7,9-10,16-17H,8H2,1-3H3/b15-9+
InChIKeyHZQMJRAGKHISIU-OQLLNIDSSA-N
MW245.33 g/mol
LogP3.09
Rot. Bonds5

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

1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine (PubChem CID 135610509) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine.

Molecular Properties

Compound Name1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine
PubChem CID135610509
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=N/CC(C)C
InChIInChI=1S/C14H19N3O/c1-10(2)8-15-9-13-14(18-3)7-12(17-13)11-5-4-6-16-11/h4-7,9-10,16-17H,8H2,1-3H3/b15-9+
InChIKeyHZQMJRAGKHISIU-OQLLNIDSSA-N
XLogP3.09
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine?
The IUPAC name of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine (CID 135610509) is 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine.
What is the SMILES notation for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine?
The canonical SMILES for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine is COc1cc(-c2ccc[nH]2)[nH]c1/C=N/CC(C)C.
What is the InChIKey of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine?
The InChIKey is HZQMJRAGKHISIU-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10(2)8-15-9-13-14(18-3)7-12(17-13)11-5-4-6-16-11/h4-7,9-10,16-17H,8H2,1-3H3/b15-9+.
What are the key properties of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine?
1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine has a molecular weight of 245.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine is sourced from PubChem (CID 135610509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).