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

C16H19N3 — CID 103203399

IUPAC1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1ccccc1CCNCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H19N3/c1-13-5-3-4-6-15(13)7-8-18-11-14-9-16(10-17)19(2)12-14/h3-6,9,12,18H,7-8,11H2,1-2H3
InChIKeyMSMQRSHMXMJAQJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.54
Rot. Bonds5

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

1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 103203399) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile
PubChem CID103203399
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1ccccc1CCNCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H19N3/c1-13-5-3-4-6-15(13)7-8-18-11-14-9-16(10-17)19(2)12-14/h3-6,9,12,18H,7-8,11H2,1-2H3
InChIKeyMSMQRSHMXMJAQJ-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203416
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202564
1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
CID 103203608
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
N-[(3-chloro-4-methylphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 106816930
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
3-[[2-(2-methylphenyl)ethylamino]methyl]phenol
CID 78910580
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
N-[(3-chlorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910558

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile (CID 103203399) is 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile is Cc1ccccc1CCNCc1cc(C#N)n(C)c1.
What is the InChIKey of 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is MSMQRSHMXMJAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-13-5-3-4-6-15(13)7-8-18-11-14-9-16(10-17)19(2)12-14/h3-6,9,12,18H,7-8,11H2,1-2H3.
What are the key properties of 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).