2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one

C13H19NO — CID 116575283

IUPAC2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H19NO/c1-4-11(8-14)13(15)12-7-9(2)5-6-10(12)3/h5-7,11H,4,8,14H2,1-3H3
InChIKeyVVYFQVIJTSRXIT-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.47
Rot. Bonds4

About 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one

2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one (PubChem CID 116575283) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
PubChem CID116575283
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H19NO/c1-4-11(8-14)13(15)12-7-9(2)5-6-10(12)3/h5-7,11H,4,8,14H2,1-3H3
InChIKeyVVYFQVIJTSRXIT-UHFFFAOYSA-N
XLogP2.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
CID 116923234
1-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
CID 43801300
1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
CID 64640081
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
iodomethyl 2,5-dimethylbenzoate
CID 23448965
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
1-(2,5-dimethylphenyl)-2-[ethyl(2-methylpropyl)amino]propan-1-one
CID 43795907

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one (CID 116575283) is 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one is CCC(CN)C(=O)c1cc(C)ccc1C.
What is the InChIKey of 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one?
The InChIKey is VVYFQVIJTSRXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-4-11(8-14)13(15)12-7-9(2)5-6-10(12)3/h5-7,11H,4,8,14H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one?
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 116575283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).