1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one

C14H21NO2 — CID 59320009

IUPAC1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cccc(OCCN)c1
InChIInChI=1S/C14H21NO2/c1-14(2,3)13(16)10-11-5-4-6-12(9-11)17-8-7-15/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeyRFWVZTIHWPQVRU-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.18
Rot. Bonds5

About 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one

1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one (PubChem CID 59320009) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
PubChem CID59320009
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cccc(OCCN)c1
InChIInChI=1S/C14H21NO2/c1-14(2,3)13(16)10-11-5-4-6-12(9-11)17-8-7-15/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeyRFWVZTIHWPQVRU-UHFFFAOYSA-N
XLogP2.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride
CID 122440745
1-[3-(methoxymethyl)phenoxy]-3,3-dimethylbutan-2-one
CID 63986983
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one
CID 143361348
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
CID 145491235
1-(3-butoxyphenyl)butan-2-one
CID 82161239
2-[3-(2-aminoethoxy)phenyl]-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]acetamide
CID 126442191
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one (CID 59320009) is 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1cccc(OCCN)c1.
What is the InChIKey of 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one?
The InChIKey is RFWVZTIHWPQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)13(16)10-11-5-4-6-12(9-11)17-8-7-15/h4-6,9H,7-8,10,15H2,1-3H3.
What are the key properties of 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one?
1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 59320009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).