4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C19H26N4 — CID 94775951

IUPAC4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H](Cc2ccccc2)CN(C)C)cc(C#N)n1C
InChIInChI=1S/C19H26N4/c1-15-17(11-19(12-20)23(15)4)13-21-18(14-22(2)3)10-16-8-6-5-7-9-16/h5-9,11,18,21H,10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyVJTURLGXGLPLDU-SFHVURJKSA-N
MW310.45 g/mol
LogP2.47
Rot. Bonds7

About 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 94775951) has the molecular formula C19H26N4 and a molecular weight of 310.45 g/mol. Its IUPAC name is 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID94775951
Molecular FormulaC19H26N4
Molecular Weight310.45 g/mol
Exact Mass310.22
IUPAC Name4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H](Cc2ccccc2)CN(C)C)cc(C#N)n1C
InChIInChI=1S/C19H26N4/c1-15-17(11-19(12-20)23(15)4)13-21-18(14-22(2)3)10-16-8-6-5-7-9-16/h5-9,11,18,21H,10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyVJTURLGXGLPLDU-SFHVURJKSA-N
XLogP2.47
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 94775951) is 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN[C@@H](Cc2ccccc2)CN(C)C)cc(C#N)n1C.
What is the InChIKey of 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is VJTURLGXGLPLDU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4/c1-15-17(11-19(12-20)23(15)4)13-21-18(14-22(2)3)10-16-8-6-5-7-9-16/h5-9,11,18,21H,10,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 310.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 94775951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).