4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one

C18H29NO — CID 116578434

IUPAC4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one
SMILESCc1cccc(C(=O)CCC(CCN)C(C)(C)C)c1C
InChIInChI=1S/C18H29NO/c1-13-7-6-8-16(14(13)2)17(20)10-9-15(11-12-19)18(3,4)5/h6-8,15H,9-12,19H2,1-5H3
InChIKeyXRJMWEVPASUFBG-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.28
Rot. Bonds6

About 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one

4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one (PubChem CID 116578434) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one
PubChem CID116578434
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one
SMILESCc1cccc(C(=O)CCC(CCN)C(C)(C)C)c1C
InChIInChI=1S/C18H29NO/c1-13-7-6-8-16(14(13)2)17(20)10-9-15(11-12-19)18(3,4)5/h6-8,15H,9-12,19H2,1-5H3
InChIKeyXRJMWEVPASUFBG-UHFFFAOYSA-N
XLogP4.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one (CID 116578434) is 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one is Cc1cccc(C(=O)CCC(CCN)C(C)(C)C)c1C.
What is the InChIKey of 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one?
The InChIKey is XRJMWEVPASUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-13-7-6-8-16(14(13)2)17(20)10-9-15(11-12-19)18(3,4)5/h6-8,15H,9-12,19H2,1-5H3.
What are the key properties of 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one?
4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one has a molecular weight of 275.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 116578434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).