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

C15H21N3O — CID 135934866

IUPAC1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=N/CCC(C)C
InChIInChI=1S/C15H21N3O/c1-11(2)6-8-16-10-14-15(19-3)9-13(18-14)12-5-4-7-17-12/h4-5,7,9-11,17-18H,6,8H2,1-3H3/b16-10+
InChIKeyUSHIDYLHTWWNTK-MHWRWJLKSA-N
MW259.35 g/mol
LogP3.48
Rot. Bonds6

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

1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine (PubChem CID 135934866) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine.

Molecular Properties

Compound Name1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine
PubChem CID135934866
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1/C=N/CCC(C)C
InChIInChI=1S/C15H21N3O/c1-11(2)6-8-16-10-14-15(19-3)9-13(18-14)12-5-4-7-17-12/h4-5,7,9-11,17-18H,6,8H2,1-3H3/b16-10+
InChIKeyUSHIDYLHTWWNTK-MHWRWJLKSA-N
XLogP3.48
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Prodigiosin
CID 172897611
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
BE 18591
CID 197340
2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide
CID 155546865
(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride
CID 166625349
N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride
CID 166627721
Tambjamine I
CID 381030
3-Methoxy-1H-indole
CID 13736886
(3Z)-3-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]indole
CID 44408122
1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine
CID 135908130
(2Z)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135934867
Tambjamine C
CID 135610509

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine?
The IUPAC name of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine (CID 135934866) is 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine.
What is the SMILES notation for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine?
The canonical SMILES for 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine is COc1cc(-c2ccc[nH]2)[nH]c1/C=N/CCC(C)C.
What is the InChIKey of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine?
The InChIKey is USHIDYLHTWWNTK-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(2)6-8-16-10-14-15(19-3)9-13(18-14)12-5-4-7-17-12/h4-5,7,9-11,17-18H,6,8H2,1-3H3/b16-10+.
What are the key properties of 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine?
1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(3-methylbutyl)methanimine has a molecular weight of 259.35 g/mol, XLogP of 3.48, 6 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-(3-methylbutyl)methanimine is sourced from PubChem (CID 135934866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).