3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one

C13H27NO — CID 116603712

IUPAC3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one
SMILESCCC(CC)(CN)C(=O)CCC(C)(C)C
InChIInChI=1S/C13H27NO/c1-6-13(7-2,10-14)11(15)8-9-12(3,4)5/h6-10,14H2,1-5H3
InChIKeyGQYSQWYHTGCGEP-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.15
Rot. Bonds6

About 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one

3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one (PubChem CID 116603712) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one
PubChem CID116603712
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one
SMILESCCC(CC)(CN)C(=O)CCC(C)(C)C
InChIInChI=1S/C13H27NO/c1-6-13(7-2,10-14)11(15)8-9-12(3,4)5/h6-10,14H2,1-5H3
InChIKeyGQYSQWYHTGCGEP-UHFFFAOYSA-N
XLogP3.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one
CID 106736821
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
2-amino-1,1,1-trifluoro-2,6,6-trimethylheptan-3-one
CID 116592893
5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one
CID 116611006
5-(aminomethyl)-5-ethylhept-1-en-4-one
CID 116603694
3-(aminomethyl)-3-ethyl-1-propan-2-yloxypentan-2-one
CID 116603764
2-(dimethylamino)-2,6,6-trimethylheptan-3-one
CID 79047134
4,4-dimethylpentanamide;hydrochloride
CID 141202343
2-methoxy-2,6,6-trimethylheptan-3-one
CID 79196927
3-(aminomethyl)-1-cyclohexyl-3-ethylpentan-2-one
CID 116603857
2-(aminomethyl)-2-ethyl-N-(2-hydroxy-2-methylpentyl)butanamide
CID 114169342
(2R)-2-(4,4-dimethylpentanoylamino)-2-methylbutanoic acid
CID 97233847

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one?
The IUPAC name of 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one (CID 116603712) is 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one.
What is the SMILES notation for 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one?
The canonical SMILES for 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one is CCC(CC)(CN)C(=O)CCC(C)(C)C.
What is the InChIKey of 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one?
The InChIKey is GQYSQWYHTGCGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-6-13(7-2,10-14)11(15)8-9-12(3,4)5/h6-10,14H2,1-5H3.
What are the key properties of 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one?
3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one has a molecular weight of 213.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one is sourced from PubChem (CID 116603712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).