3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol

C16H20N2O — CID 4108351

IUPAC3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol
SMILESCn1c(-c2ccccc2)cc(/C=N/C(C)(C)C)c1O
InChIInChI=1S/C16H20N2O/c1-16(2,3)17-11-13-10-14(18(4)15(13)19)12-8-6-5-7-9-12/h5-11,19H,1-4H3/b17-11+
InChIKeyWHJYIAKYTXIXGS-GZTJUZNOSA-N
MW256.35 g/mol
LogP3.62
Rot. Bonds2

About 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol

3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol (PubChem CID 4108351) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol.

Molecular Properties

Compound Name3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol
PubChem CID4108351
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol
SMILESCn1c(-c2ccccc2)cc(/C=N/C(C)(C)C)c1O
InChIInChI=1S/C16H20N2O/c1-16(2,3)17-11-13-10-14(18(4)15(13)19)12-8-6-5-7-9-12/h5-11,19H,1-4H3/b17-11+
InChIKeyWHJYIAKYTXIXGS-GZTJUZNOSA-N
XLogP3.62
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
The IUPAC name of 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol (CID 4108351) is 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol.
What is the SMILES notation for 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
The canonical SMILES for 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol is Cn1c(-c2ccccc2)cc(/C=N/C(C)(C)C)c1O.
What is the InChIKey of 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
The InChIKey is WHJYIAKYTXIXGS-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H20N2O/c1-16(2,3)17-11-13-10-14(18(4)15(13)19)12-8-6-5-7-9-12/h5-11,19H,1-4H3/b17-11+.
What are the key properties of 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol has a molecular weight of 256.35 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol is sourced from PubChem (CID 4108351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).