4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

C12H17N3O — CID 103203633

IUPAC4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC2(CO)CCC2)cc1C#N
InChIInChI=1S/C12H17N3O/c1-15-8-10(5-11(15)6-13)7-14-12(9-16)3-2-4-12/h5,8,14,16H,2-4,7,9H2,1H3
InChIKeyOPLOYMAYHOECGE-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.90
Rot. Bonds4

About 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203633) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203633
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC2(CO)CCC2)cc1C#N
InChIInChI=1S/C12H17N3O/c1-15-8-10(5-11(15)6-13)7-14-12(9-16)3-2-4-12/h5,8,14,16H,2-4,7,9H2,1H3
InChIKeyOPLOYMAYHOECGE-UHFFFAOYSA-N
XLogP0.90
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103203633) is 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNC2(CO)CCC2)cc1C#N.
What is the InChIKey of 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is OPLOYMAYHOECGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15-8-10(5-11(15)6-13)7-14-12(9-16)3-2-4-12/h5,8,14,16H,2-4,7,9H2,1H3.
What are the key properties of 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).