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

C17H21N3O — CID 104865078

IUPAC4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCOc1ccc([C@H](C)NCc2cc(C#N)n(C)c2C)cc1
InChIInChI=1S/C17H21N3O/c1-12(14-5-7-17(21-4)8-6-14)19-11-15-9-16(10-18)20(3)13(15)2/h5-9,12,19H,11H2,1-4H3/t12-/m0/s1
InChIKeyPAFAAYBFQHKCHK-LBPRGKRZSA-N
MW283.38 g/mol
LogP3.06
Rot. Bonds5

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

4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 104865078) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID104865078
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCOc1ccc([C@H](C)NCc2cc(C#N)n(C)c2C)cc1
InChIInChI=1S/C17H21N3O/c1-12(14-5-7-17(21-4)8-6-14)19-11-15-9-16(10-18)20(3)13(15)2/h5-9,12,19H,11H2,1-4H3/t12-/m0/s1
InChIKeyPAFAAYBFQHKCHK-LBPRGKRZSA-N
XLogP3.06
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-3-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572961
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572779
1,5-dimethyl-4-[(1-pyridin-2-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572777
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride
CID 51119403
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66242816
1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115640075
1-(4-methoxyphenyl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103792828
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 104865078) is 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is COc1ccc([C@H](C)NCc2cc(C#N)n(C)c2C)cc1.
What is the InChIKey of 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is PAFAAYBFQHKCHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(14-5-7-17(21-4)8-6-14)19-11-15-9-16(10-18)20(3)13(15)2/h5-9,12,19H,11H2,1-4H3/t12-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 104865078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).