2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one

C14H21NO2 — CID 116573817

IUPAC2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one
SMILESCCOc1ccccc1C(=O)C(CN)C(C)C
InChIInChI=1S/C14H21NO2/c1-4-17-13-8-6-5-7-11(13)14(16)12(9-15)10(2)3/h5-8,10,12H,4,9,15H2,1-3H3
InChIKeyGUKQKSNYBZZNMB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.50
Rot. Bonds6

About 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one

2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one (PubChem CID 116573817) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one
PubChem CID116573817
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one
SMILESCCOc1ccccc1C(=O)C(CN)C(C)C
InChIInChI=1S/C14H21NO2/c1-4-17-13-8-6-5-7-11(13)14(16)12(9-15)10(2)3/h5-8,10,12H,4,9,15H2,1-3H3
InChIKeyGUKQKSNYBZZNMB-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
1-(2-ethoxyphenyl)-2-methoxy-3-methylbutan-1-one
CID 116708332
ethyl 2-(2-ethoxybenzoyl)pentanoate
CID 83043540
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
CID 22096604
1-(2-ethoxyphenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458596
2-ethoxybenzoyl bromide
CID 19426336
2-ethoxybenzoic acid;zinc
CID 172723273
2-ethoxybenzenecarboperoxoic acid
CID 22314606
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one (CID 116573817) is 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one is CCOc1ccccc1C(=O)C(CN)C(C)C.
What is the InChIKey of 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one?
The InChIKey is GUKQKSNYBZZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-17-13-8-6-5-7-11(13)14(16)12(9-15)10(2)3/h5-8,10,12H,4,9,15H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one?
2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116573817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).