3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile

C16H16N2S — CID 61206641

IUPAC3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cc3c(s2)CCC3)c1
InChIInChI=1S/C16H16N2S/c17-9-12-3-1-4-13(7-12)10-18-11-15-8-14-5-2-6-16(14)19-15/h1,3-4,7-8,18H,2,5-6,10-11H2
InChIKeyHJQJORWGDTWUFP-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.40
Rot. Bonds4

About 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile

3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile (PubChem CID 61206641) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile
PubChem CID61206641
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cc3c(s2)CCC3)c1
InChIInChI=1S/C16H16N2S/c17-9-12-3-1-4-13(7-12)10-18-11-15-8-14-5-2-6-16(14)19-15/h1,3-4,7-8,18H,2,5-6,10-11H2
InChIKeyHJQJORWGDTWUFP-UHFFFAOYSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]pyridine-2-carbonitrile
CID 63881524
1-(4-cyclopropylphenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine
CID 79969750
3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol
CID 61320351
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 61208540
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-isoquinolin-6-ylmethanamine
CID 107038125
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
N-[(2-chloro-6-fluorophenyl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 61207961
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-phenoxypropan-1-amine
CID 62936269
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
CID 104717738

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile (CID 61206641) is 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile is N#Cc1cccc(CNCc2cc3c(s2)CCC3)c1.
What is the InChIKey of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile?
The InChIKey is HJQJORWGDTWUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c17-9-12-3-1-4-13(7-12)10-18-11-15-8-14-5-2-6-16(14)19-15/h1,3-4,7-8,18H,2,5-6,10-11H2.
What are the key properties of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile?
3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile has a molecular weight of 268.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 61206641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).