2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one

C11H17NOS — CID 116574089

IUPAC2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
SMILESCc1cc(C(=O)C(CN)C(C)C)cs1
InChIInChI=1S/C11H17NOS/c1-7(2)10(5-12)11(13)9-4-8(3)14-6-9/h4,6-7,10H,5,12H2,1-3H3
InChIKeyVEWFWCAFPBQRAJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.47
Rot. Bonds4

About 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one

2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one (PubChem CID 116574089) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
PubChem CID116574089
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
SMILESCc1cc(C(=O)C(CN)C(C)C)cs1
InChIInChI=1S/C11H17NOS/c1-7(2)10(5-12)11(13)9-4-8(3)14-6-9/h4,6-7,10H,5,12H2,1-3H3
InChIKeyVEWFWCAFPBQRAJ-UHFFFAOYSA-N
XLogP2.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-(5-methylthiophen-3-yl)propan-1-one
CID 103451508
2-amino-4-methyl-1-(5-methylthiophen-3-yl)pentan-1-one
CID 116553665
2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
CID 116708572
2-methoxy-1-(5-methylthiophen-3-yl)propan-1-one
CID 79617007
2-methyl-3-(methylamino)-1-(5-methylthiophen-3-yl)propan-1-one
CID 116587029
2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone
CID 79495934
2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
CID 116573820
2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 116923387
1-(5-methylthiophen-3-yl)-2-propan-2-yloxyethanone
CID 105106137
1-(5-methylthiophen-3-yl)-2-phenylbutan-1-one
CID 114975971
2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-3-methylbutan-1-one
CID 116574050
2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 116573984

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one (CID 116574089) is 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one is Cc1cc(C(=O)C(CN)C(C)C)cs1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
The InChIKey is VEWFWCAFPBQRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-7(2)10(5-12)11(13)9-4-8(3)14-6-9/h4,6-7,10H,5,12H2,1-3H3.
What are the key properties of 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one has a molecular weight of 211.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one is sourced from PubChem (CID 116574089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).