1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile

C13H15N3S — CID 103203468

IUPAC1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
SMILESC[C@@H](NCc1cc(C#N)n(C)c1)c1cccs1
InChIInChI=1S/C13H15N3S/c1-10(13-4-3-5-17-13)15-8-11-6-12(7-14)16(2)9-11/h3-6,9-10,15H,8H2,1-2H3/t10-/m1/s1
InChIKeyDPPAMQBAGDWQTM-SNVBAGLBSA-N
MW245.35 g/mol
LogP2.81
Rot. Bonds4

About 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile (PubChem CID 103203468) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
PubChem CID103203468
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
SMILESC[C@@H](NCc1cc(C#N)n(C)c1)c1cccs1
InChIInChI=1S/C13H15N3S/c1-10(13-4-3-5-17-13)15-8-11-6-12(7-14)16(2)9-11/h3-6,9-10,15H,8H2,1-2H3/t10-/m1/s1
InChIKeyDPPAMQBAGDWQTM-SNVBAGLBSA-N
XLogP2.81
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203356
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 43401659
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372
(1S)-N-[(3-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683392
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
(1S)-1-thiophen-2-yl-N-(thiophen-2-ylmethyl)ethanamine
CID 28668621
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398523

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile (CID 103203468) is 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile is C[C@@H](NCc1cc(C#N)n(C)c1)c1cccs1.
What is the InChIKey of 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is DPPAMQBAGDWQTM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3S/c1-10(13-4-3-5-17-13)15-8-11-6-12(7-14)16(2)9-11/h3-6,9-10,15H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 245.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).