3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one

C17H20ClNOS — CID 63193847

IUPAC3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one
SMILESCN(Cc1ccc(Cl)s1)CC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C17H20ClNOS/c1-17(2,16(20)13-7-5-4-6-8-13)12-19(3)11-14-9-10-15(18)21-14/h4-10H,11-12H2,1-3H3
InChIKeyQJGDAQXYCPIFGH-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.74
Rot. Bonds6

About 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one

3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 63193847) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID63193847
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one
SMILESCN(Cc1ccc(Cl)s1)CC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C17H20ClNOS/c1-17(2,16(20)13-7-5-4-6-8-13)12-19(3)11-14-9-10-15(18)21-14/h4-10H,11-12H2,1-3H3
InChIKeyQJGDAQXYCPIFGH-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid
CID 62272699
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one;hydrochloride
CID 21116615
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
N-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 51223592
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
2,2-dimethyl-3-[methyl(pyridin-3-ylmethyl)amino]-1-phenylpropan-1-one
CID 63196149
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylacetic acid
CID 61441934
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
CID 117038458

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one (CID 63193847) is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one is CN(Cc1ccc(Cl)s1)CC(C)(C)C(=O)c1ccccc1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is QJGDAQXYCPIFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-17(2,16(20)13-7-5-4-6-8-13)12-19(3)11-14-9-10-15(18)21-14/h4-10H,11-12H2,1-3H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one?
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 321.87 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 63193847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).