4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile

C16H19N3 — CID 103203340

IUPAC4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCc1ccccc1CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H19N3/c1-3-14-6-4-5-7-15(14)11-18-10-13-8-16(9-17)19(2)12-13/h4-8,12,18H,3,10-11H2,1-2H3
InChIKeyNNGRIQSXMMYGBC-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.75
Rot. Bonds5

About 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203340) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203340
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCc1ccccc1CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H19N3/c1-3-14-6-4-5-7-15(14)11-18-10-13-8-16(9-17)19(2)12-13/h4-8,12,18H,3,10-11H2,1-2H3
InChIKeyNNGRIQSXMMYGBC-UHFFFAOYSA-N
XLogP2.75
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 103203399
1-methyl-4-[(quinolin-8-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203473
1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203215
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202564
1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
CID 103203608
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203461
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103203340) is 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile is CCc1ccccc1CNCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is NNGRIQSXMMYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-3-14-6-4-5-7-15(14)11-18-10-13-8-16(9-17)19(2)12-13/h4-8,12,18H,3,10-11H2,1-2H3.
What are the key properties of 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).