5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile

C15H15ClN2S — CID 115675586

IUPAC5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
SMILESCC(Cc1cccc(Cl)c1)NCc1ccc(C#N)s1
InChIInChI=1S/C15H15ClN2S/c1-11(7-12-3-2-4-13(16)8-12)18-10-15-6-5-14(9-17)19-15/h2-6,8,11,18H,7,10H2,1H3
InChIKeyMTCJTULXPNMQMQ-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.99
Rot. Bonds5

About 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile

5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675586) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675586
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
SMILESCC(Cc1cccc(Cl)c1)NCc1ccc(C#N)s1
InChIInChI=1S/C15H15ClN2S/c1-11(7-12-3-2-4-13(16)8-12)18-10-15-6-5-14(9-17)19-15/h2-6,8,11,18H,7,10H2,1H3
InChIKeyMTCJTULXPNMQMQ-UHFFFAOYSA-N
XLogP3.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814
5-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 115675608
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675695
5-[(1-cyanopropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 104586907
5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675962
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
5-[(1-cyclopropylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675866
1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63050519
5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675332
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675506

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile (CID 115675586) is 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile is CC(Cc1cccc(Cl)c1)NCc1ccc(C#N)s1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is MTCJTULXPNMQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-11(7-12-3-2-4-13(16)8-12)18-10-15-6-5-14(9-17)19-15/h2-6,8,11,18H,7,10H2,1H3.
What are the key properties of 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 290.82 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).