4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

C17H27N3 — CID 103202738

IUPAC4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC2CCCCC2C(C)(C)C)cc1C#N
InChIInChI=1S/C17H27N3/c1-17(2,3)15-7-5-6-8-16(15)19-11-13-9-14(10-18)20(4)12-13/h9,12,15-16,19H,5-8,11H2,1-4H3
InChIKeyRNRFLGAUJPCROE-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.59
Rot. Bonds3

About 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202738) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202738
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC2CCCCC2C(C)(C)C)cc1C#N
InChIInChI=1S/C17H27N3/c1-17(2,3)15-7-5-6-8-16(15)19-11-13-9-14(10-18)20(4)12-13/h9,12,15-16,19H,5-8,11H2,1-4H3
InChIKeyRNRFLGAUJPCROE-UHFFFAOYSA-N
XLogP3.59
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103202738) is 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNC2CCCCC2C(C)(C)C)cc1C#N.
What is the InChIKey of 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is RNRFLGAUJPCROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(2,3)15-7-5-6-8-16(15)19-11-13-9-14(10-18)20(4)12-13/h9,12,15-16,19H,5-8,11H2,1-4H3.
What are the key properties of 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 273.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).