4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C16H18ClN3 — CID 115572779

IUPAC4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC(C)c2ccccc2Cl)cc(C#N)n1C
InChIInChI=1S/C16H18ClN3/c1-11(15-6-4-5-7-16(15)17)19-10-13-8-14(9-18)20(3)12(13)2/h4-8,11,19H,10H2,1-3H3
InChIKeyKTFMFMLGAHVPLG-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.71
Rot. Bonds4

About 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 115572779) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID115572779
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC(C)c2ccccc2Cl)cc(C#N)n1C
InChIInChI=1S/C16H18ClN3/c1-11(15-6-4-5-7-16(15)17)19-10-13-8-14(9-18)20(3)12(13)2/h4-8,11,19H,10H2,1-3H3
InChIKeyKTFMFMLGAHVPLG-UHFFFAOYSA-N
XLogP3.71
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 104865076
1,5-dimethyl-4-[[[(1R)-1-naphthalen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 41272010
1,5-dimethyl-4-[(1-pyridin-2-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572777
1,5-dimethyl-4-[(1-pyridin-3-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572961
4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 104865078
1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115640075
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
(1R)-1-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 28520409
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637
(1S)-1-(2-chlorophenyl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 81377742
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 115572779) is 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNC(C)c2ccccc2Cl)cc(C#N)n1C.
What is the InChIKey of 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is KTFMFMLGAHVPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-11(15-6-4-5-7-16(15)17)19-10-13-8-14(9-18)20(3)12(13)2/h4-8,11,19H,10H2,1-3H3.
What are the key properties of 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 287.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 115572779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).