N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine

C13H16ClNS2 — CID 54962828

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1ccc(Cl)s1)c1cccs1
InChIInChI=1S/C13H16ClNS2/c1-2-4-11(12-5-3-8-16-12)15-9-10-6-7-13(14)17-10/h3,5-8,11,15H,2,4,9H2,1H3
InChIKeyMCGSOXXTZJBWFZ-UHFFFAOYSA-N
MW285.87 g/mol
LogP5.09
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine

N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 54962828) has the molecular formula C13H16ClNS2 and a molecular weight of 285.87 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID54962828
Molecular FormulaC13H16ClNS2
Molecular Weight285.87 g/mol
Exact Mass285.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1ccc(Cl)s1)c1cccs1
InChIInChI=1S/C13H16ClNS2/c1-2-4-11(12-5-3-8-16-12)15-9-10-6-7-13(14)17-10/h3,5-8,11,15H,2,4,9H2,1H3
InChIKeyMCGSOXXTZJBWFZ-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962931
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432764
[2-(5-chlorothiophen-2-yl)-1-thiophen-2-ylethyl]hydrazine
CID 105193742
1-thiophen-2-yl-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63454808
N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 104815944
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
CID 103792753
N-(1-thiophen-2-ylbutyl)decan-1-amine
CID 63491380
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine (CID 54962828) is N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NCc1ccc(Cl)s1)c1cccs1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is MCGSOXXTZJBWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS2/c1-2-4-11(12-5-3-8-16-12)15-9-10-6-7-13(14)17-10/h3,5-8,11,15H,2,4,9H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 285.87 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 54962828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).