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1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile

C17H27N3 — CID 115610921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNC2CCCCC2C(C)C)cc(C#N)n1C
InChIInChI=1S/C17H27N3/c1-12(2)16-7-5-6-8-17(16)19-11-14-9-15(10-18)20(4)13(14)3/h9,12,16-17,19H,5-8,11H2,1-4H3
InChIKeyCWKPANCFXORILW-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.51
Rot. Bonds4

About 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile (PubChem CID 115610921) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
PubChem CID115610921
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNC2CCCCC2C(C)C)cc(C#N)n1C
InChIInChI=1S/C17H27N3/c1-12(2)16-7-5-6-8-17(16)19-11-14-9-15(10-18)20(4)13(14)3/h9,12,16-17,19H,5-8,11H2,1-4H3
InChIKeyCWKPANCFXORILW-UHFFFAOYSA-N
XLogP3.51
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile (CID 115610921) is 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile is Cc1c(CNC2CCCCC2C(C)C)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is CWKPANCFXORILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-12(2)16-7-5-6-8-17(16)19-11-14-9-15(10-18)20(4)13(14)3/h9,12,16-17,19H,5-8,11H2,1-4H3.
What are the key properties of 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 273.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115610921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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