4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C16H18ClN3 — CID 104865076

IUPAC4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H](C)c2ccc(Cl)cc2)cc(C#N)n1C
InChIInChI=1S/C16H18ClN3/c1-11(13-4-6-15(17)7-5-13)19-10-14-8-16(9-18)20(3)12(14)2/h4-8,11,19H,10H2,1-3H3/t11-/m0/s1
InChIKeyDMTPUQUSLXUIHX-NSHDSACASA-N
MW287.79 g/mol
LogP3.71
Rot. Bonds4

About 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 104865076) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID104865076
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H](C)c2ccc(Cl)cc2)cc(C#N)n1C
InChIInChI=1S/C16H18ClN3/c1-11(13-4-6-15(17)7-5-13)19-10-14-8-16(9-18)20(3)12(14)2/h4-8,11,19H,10H2,1-3H3/t11-/m0/s1
InChIKeyDMTPUQUSLXUIHX-NSHDSACASA-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-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 104865078
1,5-dimethyl-4-[[[(1R)-1-naphthalen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 41272010
4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572779
1,5-dimethyl-4-[(1-pyridin-3-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572961
1,5-dimethyl-4-[(1-pyridin-2-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572777
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115633152
(1R)-1-(4-chlorophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81352293
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115640075
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 104865076) is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN[C@@H](C)c2ccc(Cl)cc2)cc(C#N)n1C.
What is the InChIKey of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is DMTPUQUSLXUIHX-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN3/c1-11(13-4-6-15(17)7-5-13)19-10-14-8-16(9-18)20(3)12(14)2/h4-8,11,19H,10H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]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-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 104865076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).