3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one

C14H21NO — CID 116596230

IUPAC3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
SMILESCCC(CN)CC(=O)c1cccc(C)c1C
InChIInChI=1S/C14H21NO/c1-4-12(9-15)8-14(16)13-7-5-6-10(2)11(13)3/h5-7,12H,4,8-9,15H2,1-3H3
InChIKeyZFUOTQBHHSOYDZ-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.86
Rot. Bonds5

About 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one

3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one (PubChem CID 116596230) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
PubChem CID116596230
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
SMILESCCC(CN)CC(=O)c1cccc(C)c1C
InChIInChI=1S/C14H21NO/c1-4-12(9-15)8-14(16)13-7-5-6-10(2)11(13)3/h5-7,12H,4,8-9,15H2,1-3H3
InChIKeyZFUOTQBHHSOYDZ-UHFFFAOYSA-N
XLogP2.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
CID 162516243
3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one
CID 116596251
3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
CID 116596193
2-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
CID 116574492
N-(1-aminopropan-2-yl)-N,2,3-trimethylbenzamide
CID 115737352
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
1-(2,3-dimethylphenyl)-2-ethoxybutan-1-one
CID 116707669
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
3-(aminomethyl)-N-(2-fluoro-3-methylphenyl)pentanamide
CID 114254689
1-(2,3-difluorophenyl)-3-ethylpentan-1-one
CID 115795198
3-(aminomethyl)-1-(3,5-dimethylphenyl)pentan-1-one
CID 116596132
1-(2,3-dimethylphenyl)-4-methylpentan-1-one
CID 62548356

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one (CID 116596230) is 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one is CCC(CN)CC(=O)c1cccc(C)c1C.
What is the InChIKey of 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one?
The InChIKey is ZFUOTQBHHSOYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-12(9-15)8-14(16)13-7-5-6-10(2)11(13)3/h5-7,12H,4,8-9,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one?
3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one has a molecular weight of 219.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one is sourced from PubChem (CID 116596230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).