3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one

C17H27NO — CID 116603890

IUPAC3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one
SMILESCCC(CC)(CN)C(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NO/c1-6-17(7-2,11-18)16(19)10-15-13(4)8-12(3)9-14(15)5/h8-9H,6-7,10-11,18H2,1-5H3
InChIKeyWSTCLPZQVYQYJM-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.49
Rot. Bonds6

About 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one

3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one (PubChem CID 116603890) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one
PubChem CID116603890
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one
SMILESCCC(CC)(CN)C(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NO/c1-6-17(7-2,11-18)16(19)10-15-13(4)8-12(3)9-14(15)5/h8-9H,6-7,10-11,18H2,1-5H3
InChIKeyWSTCLPZQVYQYJM-UHFFFAOYSA-N
XLogP3.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-2-ethyl-1-(2-fluoro-4,6-dimethylphenyl)butan-1-one
CID 106883129
3-(diethylamino)-3-methyl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79053642
2-fluoro-2-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 112566026
3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
CID 116603686
3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79056346
3-methyl-3-piperidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79051553
N-hydroxy-2-(2,4,6-trimethylphenyl)acetamide
CID 139860051
ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
CID 106488625
N-[3-(aminomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide
CID 63764973
2-ethyl-2-[(2,4,6-trimethylphenyl)methyl]hexan-1-amine
CID 63523408
1-amino-2-(2,4,6-trimethylphenyl)butan-2-ol
CID 82048718
2-(aminomethyl)-N-(4,6-dimethyl-2-pyridinyl)-2-ethylbutanamide
CID 114932033

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
The IUPAC name of 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one (CID 116603890) is 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
The canonical SMILES for 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one is CCC(CC)(CN)C(=O)Cc1c(C)cc(C)cc1C.
What is the InChIKey of 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
The InChIKey is WSTCLPZQVYQYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-17(7-2,11-18)16(19)10-15-13(4)8-12(3)9-14(15)5/h8-9H,6-7,10-11,18H2,1-5H3.
What are the key properties of 3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one has a molecular weight of 261.41 g/mol, XLogP of 3.49, 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-1-(2,4,6-trimethylphenyl)pentan-2-one is sourced from PubChem (CID 116603890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).