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

C17H27NO — CID 116577810

IUPAC4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one
SMILESCc1cc(C)cc(C(=O)CCC(CCN)C(C)C)c1
InChIInChI=1S/C17H27NO/c1-12(2)15(7-8-18)5-6-17(19)16-10-13(3)9-14(4)11-16/h9-12,15H,5-8,18H2,1-4H3
InChIKeyDTJREWICDAEXEJ-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.89
Rot. Bonds7

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

4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one (PubChem CID 116577810) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one
PubChem CID116577810
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one
SMILESCc1cc(C)cc(C(=O)CCC(CCN)C(C)C)c1
InChIInChI=1S/C17H27NO/c1-12(2)15(7-8-18)5-6-17(19)16-10-13(3)9-14(4)11-16/h9-12,15H,5-8,18H2,1-4H3
InChIKeyDTJREWICDAEXEJ-UHFFFAOYSA-N
XLogP3.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethyl)-5-methyl-1-(1-propylpyrazol-4-yl)hexan-1-one
CID 116577813
5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
CID 116577951
4-amino-1-(3,5-dimethylphenyl)-4-phenylbutan-1-one
CID 116570738
4-(2-aminoethyl)-5-methyl-1-(2-methylthiophen-3-yl)hexan-1-one
CID 102839475
4-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one
CID 116577947
6-amino-4-methyl-1-(3-methylphenyl)hexan-1-one
CID 116581619
4-(2-aminoethyl)-N-(2,5-dichloro-4-methylphenyl)-5-methylhexanamide
CID 104727149
4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one
CID 116578005
4-(2-aminoethyl)-5-methyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116577831
4-(2-aminoethyl)-N-(4-hydroxy-2,5-dimethylphenyl)-5-methylhexanamide
CID 106954386
4-(2-aminoethyl)-1-(2-ethylpyrazol-3-yl)-5-methylhexan-1-one
CID 116577864
1,3-bis(3,5-dimethylphenyl)propan-1-one
CID 24726508

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one (CID 116577810) is 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one is Cc1cc(C)cc(C(=O)CCC(CCN)C(C)C)c1.
What is the InChIKey of 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one?
The InChIKey is DTJREWICDAEXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-12(2)15(7-8-18)5-6-17(19)16-10-13(3)9-14(4)11-16/h9-12,15H,5-8,18H2,1-4H3.
What are the key properties of 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one?
4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one is sourced from PubChem (CID 116577810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).