4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

C16H19N3O — CID 103203461

IUPAC4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccccc1[C@H](C)NCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H19N3O/c1-12(15-6-4-5-7-16(15)20-3)18-10-13-8-14(9-17)19(2)11-13/h4-8,11-12,18H,10H2,1-3H3/t12-/m0/s1
InChIKeyICEYVQMACAXBGH-LBPRGKRZSA-N
MW269.35 g/mol
LogP2.76
Rot. Bonds5

About 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203461) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203461
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccccc1[C@H](C)NCc1cc(C#N)n(C)c1
InChIInChI=1S/C16H19N3O/c1-12(15-6-4-5-7-16(15)20-3)18-10-13-8-14(9-17)19(2)11-13/h4-8,11-12,18H,10H2,1-3H3/t12-/m0/s1
InChIKeyICEYVQMACAXBGH-LBPRGKRZSA-N
XLogP2.76
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 103203468
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
(1R)-1-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 28624444
(1S)-N-[[4-(methoxymethyl)phenyl]methyl]-1-(2-methoxyphenyl)ethanamine
CID 81388530
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202870
2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
2-methoxy-4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 28624338
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103203461) is 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is COc1ccccc1[C@H](C)NCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is ICEYVQMACAXBGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12(15-6-4-5-7-16(15)20-3)18-10-13-8-14(9-17)19(2)11-13/h4-8,11-12,18H,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).