4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile

C16H18FN3 — CID 103203416

IUPAC4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(F)ccc1CCNCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H18FN3/c1-12-7-15(17)4-3-14(12)5-6-19-10-13-8-16(9-18)20(2)11-13/h3-4,7-8,11,19H,5-6,10H2,1-2H3
InChIKeyUSIHJLTVCPIIFJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.68
Rot. Bonds5

About 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203416) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203416
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(F)ccc1CCNCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H18FN3/c1-12-7-15(17)4-3-14(12)5-6-19-10-13-8-16(9-18)20(2)11-13/h3-4,7-8,11,19H,5-6,10H2,1-2H3
InChIKeyUSIHJLTVCPIIFJ-UHFFFAOYSA-N
XLogP2.68
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 103203399
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
N-[[3-(difluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)ethanamine
CID 115526630
3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
CID 103367404
2-fluoro-4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]phenol
CID 107685868
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
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-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103203416) is 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile is Cc1cc(F)ccc1CCNCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is USIHJLTVCPIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-12-7-15(17)4-3-14(12)5-6-19-10-13-8-16(9-18)20(2)11-13/h3-4,7-8,11,19H,5-6,10H2,1-2H3.
What are the key properties of 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 271.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).