3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one

C15H22FNO — CID 116576861

IUPAC3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one
SMILESCc1ccc(F)c(C(=O)CC(CN)CC(C)C)c1
InChIInChI=1S/C15H22FNO/c1-10(2)6-12(9-17)8-15(18)13-7-11(3)4-5-14(13)16/h4-5,7,10,12H,6,8-9,17H2,1-3H3
InChIKeyHXKGAIJYJUGQRI-UHFFFAOYSA-N
MW251.34 g/mol
LogP3.33
Rot. Bonds6

About 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one

3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one (PubChem CID 116576861) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one
PubChem CID116576861
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one
SMILESCc1ccc(F)c(C(=O)CC(CN)CC(C)C)c1
InChIInChI=1S/C15H22FNO/c1-10(2)6-12(9-17)8-15(18)13-7-11(3)4-5-14(13)16/h4-5,7,10,12H,6,8-9,17H2,1-3H3
InChIKeyHXKGAIJYJUGQRI-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
3-(aminomethyl)-1-(2,6-difluorophenyl)-5-methylhexan-1-one
CID 116576864
3-amino-1-(2-fluoro-5-methylphenyl)-3-phenylpropan-1-one
CID 116553012
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
2-amino-1-(2-fluoro-4-methylphenyl)ethanone
CID 59233227
1-(2-fluoro-5-methylphenyl)-2-methylsulfonylethanone
CID 115604643
N-(2-amino-1-cyclopropylethyl)-2-fluoro-5-methylbenzamide
CID 65188786
(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide
CID 81355844
3-(aminomethyl)-5-methyl-1-naphthalen-2-ylhexan-1-one
CID 116576897
3-(aminomethyl)-1-(2-cyclobutylphenyl)-5-methylhexan-1-one
CID 114607588
4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116596674
1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988101

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one (CID 116576861) is 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one is Cc1ccc(F)c(C(=O)CC(CN)CC(C)C)c1.
What is the InChIKey of 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one?
The InChIKey is HXKGAIJYJUGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-10(2)6-12(9-17)8-15(18)13-7-11(3)4-5-14(13)16/h4-5,7,10,12H,6,8-9,17H2,1-3H3.
What are the key properties of 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one?
3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one has a molecular weight of 251.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one is sourced from PubChem (CID 116576861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).