4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one

C14H23NOS — CID 102839475

IUPAC4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one
SMILESCc1sccc1C(=O)CCC(CCN)C(C)C
InChIInChI=1S/C14H23NOS/c1-10(2)12(6-8-15)4-5-14(16)13-7-9-17-11(13)3/h7,9-10,12H,4-6,8,15H2,1-3H3
InChIKeyVAHXYYKQRRDPKJ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.64
Rot. Bonds7

About 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one

4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one (PubChem CID 102839475) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one
PubChem CID102839475
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one
SMILESCc1sccc1C(=O)CCC(CCN)C(C)C
InChIInChI=1S/C14H23NOS/c1-10(2)12(6-8-15)4-5-14(16)13-7-9-17-11(13)3/h7,9-10,12H,4-6,8,15H2,1-3H3
InChIKeyVAHXYYKQRRDPKJ-UHFFFAOYSA-N
XLogP3.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one (CID 102839475) is 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one is Cc1sccc1C(=O)CCC(CCN)C(C)C.
What is the InChIKey of 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one?
The InChIKey is VAHXYYKQRRDPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10(2)12(6-8-15)4-5-14(16)13-7-9-17-11(13)3/h7,9-10,12H,4-6,8,15H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one?
4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one has a molecular weight of 253.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one is sourced from PubChem (CID 102839475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).