5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one

C11H22N2O — CID 155595949

IUPAC5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one
SMILESCCC1(C)CNCCC(C)(CN)C1=O
InChIInChI=1S/C11H22N2O/c1-4-10(2)8-13-6-5-11(3,7-12)9(10)14/h13H,4-8,12H2,1-3H3
InChIKeyMZKAVLLTVXJRTA-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.93
Rot. Bonds2

About 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one

5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one (PubChem CID 155595949) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one
PubChem CID155595949
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one
SMILESCCC1(C)CNCCC(C)(CN)C1=O
InChIInChI=1S/C11H22N2O/c1-4-10(2)8-13-6-5-11(3,7-12)9(10)14/h13H,4-8,12H2,1-3H3
InChIKeyMZKAVLLTVXJRTA-UHFFFAOYSA-N
XLogP0.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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calcium;3-ethyl-3-methylpyrrolidine-2,5-dione;hydride
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3-(aminomethyl)-3-methyloxolan-2-one
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(3R)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
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cyclohexyl-(3-ethylpyrrolidin-3-yl)methanone
CID 116570196
(3-ethylpyrrolidin-3-yl)-(2-methyltetrazol-5-yl)methanone
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CID 22393542
(3S)-3-methyl-3-propylpyrrolidine
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ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one?
The IUPAC name of 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one (CID 155595949) is 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one.
What is the SMILES notation for 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one?
The canonical SMILES for 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one is CCC1(C)CNCCC(C)(CN)C1=O.
What is the InChIKey of 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one?
The InChIKey is MZKAVLLTVXJRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-4-10(2)8-13-6-5-11(3,7-12)9(10)14/h13H,4-8,12H2,1-3H3.
What are the key properties of 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one?
5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one has a molecular weight of 198.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-ethyl-3,5-dimethylazepan-4-one is sourced from PubChem (CID 155595949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).