4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

C17H22N4 — CID 103202564

IUPAC4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCN(C)C(CNCc1cc(C#N)n(C)c1)c1ccccc1
InChIInChI=1S/C17H22N4/c1-20(2)17(15-7-5-4-6-8-15)12-19-11-14-9-16(10-18)21(3)13-14/h4-9,13,17,19H,11-12H2,1-3H3
InChIKeyMBKXMWRGNUXFFU-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.29
Rot. Bonds6

About 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202564) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202564
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCN(C)C(CNCc1cc(C#N)n(C)c1)c1ccccc1
InChIInChI=1S/C17H22N4/c1-20(2)17(15-7-5-4-6-8-15)12-19-11-14-9-16(10-18)21(3)13-14/h4-9,13,17,19H,11-12H2,1-3H3
InChIKeyMBKXMWRGNUXFFU-UHFFFAOYSA-N
XLogP2.29
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
N'-[(3-bromophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 43180724
5-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]furan-2-carbonitrile
CID 115651465
3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
CID 9300138
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202587
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203416
4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527429
N'-[(3-bromo-4-chlorophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 83232282
1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203215
1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
CID 103203608

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103202564) is 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is CN(C)C(CNCc1cc(C#N)n(C)c1)c1ccccc1.
What is the InChIKey of 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is MBKXMWRGNUXFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-20(2)17(15-7-5-4-6-8-15)12-19-11-14-9-16(10-18)21(3)13-14/h4-9,13,17,19H,11-12H2,1-3H3.
What are the key properties of 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).