1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile

C14H21N3 — CID 103735836

IUPAC1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCC2(C)CCC2)cc(C#N)n1C
InChIInChI=1S/C14H21N3/c1-11-12(7-13(8-15)17(11)3)9-16-10-14(2)5-4-6-14/h7,16H,4-6,9-10H2,1-3H3
InChIKeyMLYQOSIBKYXWPK-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.48
Rot. Bonds4

About 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 103735836) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
PubChem CID103735836
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCC2(C)CCC2)cc(C#N)n1C
InChIInChI=1S/C14H21N3/c1-11-12(7-13(8-15)17(11)3)9-16-10-14(2)5-4-6-14/h7,16H,4-6,9-10H2,1-3H3
InChIKeyMLYQOSIBKYXWPK-UHFFFAOYSA-N
XLogP2.48
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103992003
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111114446
1,5-dimethyl-4-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103743384
1,5-dimethyl-4-[[(1-propylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103762038
4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115673864
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
1-methyl-4-[[(1-methylcyclopentyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203301
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115644918
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile (CID 103735836) is 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile is Cc1c(CNCC2(C)CCC2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is MLYQOSIBKYXWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-12(7-13(8-15)17(11)3)9-16-10-14(2)5-4-6-14/h7,16H,4-6,9-10H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 2.48, 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-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103735836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).