4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one

C16H18ClNOS — CID 60692201

IUPAC4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one
SMILESCN(CCCC(=O)c1cccs1)Cc1ccccc1Cl
InChIInChI=1S/C16H18ClNOS/c1-18(12-13-6-2-3-7-14(13)17)10-4-8-15(19)16-9-5-11-20-16/h2-3,5-7,9,11H,4,8,10,12H2,1H3
InChIKeyOHQYKZDFIBPGLC-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.50
Rot. Bonds7

About 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one

4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one (PubChem CID 60692201) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one
PubChem CID60692201
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one
SMILESCN(CCCC(=O)c1cccs1)Cc1ccccc1Cl
InChIInChI=1S/C16H18ClNOS/c1-18(12-13-6-2-3-7-14(13)17)10-4-8-15(19)16-9-5-11-20-16/h2-3,5-7,9,11H,4,8,10,12H2,1H3
InChIKeyOHQYKZDFIBPGLC-UHFFFAOYSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
2-(2-chlorophenyl)ethyl-(5-oxo-5-thiophen-2-ylpentyl)carbamic acid
CID 69220427
4-[furan-2-ylmethyl(methyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60694532
N-[(2-chlorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine;hydrochloride
CID 71750260
1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
CID 55098471
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine
CID 115872604
4-[benzyl(ethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60687710
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
N'-[(2-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61417092
2-[(2-chlorophenyl)methyl-methylamino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78788041
4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60686397

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one (CID 60692201) is 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one is CN(CCCC(=O)c1cccs1)Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one?
The InChIKey is OHQYKZDFIBPGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-18(12-13-6-2-3-7-14(13)17)10-4-8-15(19)16-9-5-11-20-16/h2-3,5-7,9,11H,4,8,10,12H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one?
4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one has a molecular weight of 307.85 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 60692201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).