1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile

C13H19N3O — CID 129401385

IUPAC1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile
SMILESCN(Cc1cc(C#N)n(C)c1)C[C@H]1CCCO1
InChIInChI=1S/C13H19N3O/c1-15(10-13-4-3-5-17-13)8-11-6-12(7-14)16(2)9-11/h6,9,13H,3-5,8,10H2,1-2H3/t13-/m1/s1
InChIKeyBAICEOAQZDVLTN-CYBMUJFWSA-N
MW233.31 g/mol
LogP1.51
Rot. Bonds4

About 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile (PubChem CID 129401385) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile
PubChem CID129401385
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile
SMILESCN(Cc1cc(C#N)n(C)c1)C[C@H]1CCCO1
InChIInChI=1S/C13H19N3O/c1-15(10-13-4-3-5-17-13)8-11-6-12(7-14)16(2)9-11/h6,9,13H,3-5,8,10H2,1-2H3/t13-/m1/s1
InChIKeyBAICEOAQZDVLTN-CYBMUJFWSA-N
XLogP1.51
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile (CID 129401385) is 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile is CN(Cc1cc(C#N)n(C)c1)C[C@H]1CCCO1.
What is the InChIKey of 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is BAICEOAQZDVLTN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19N3O/c1-15(10-13-4-3-5-17-13)8-11-6-12(7-14)16(2)9-11/h6,9,13H,3-5,8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 129401385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).