1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one

C18H21NO2 — CID 82064270

IUPAC1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCCc2ccccc2)c(N)c1
InChIInChI=1S/C18H21NO2/c1-2-6-17(20)15-9-10-18(16(19)13-15)21-12-11-14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12,19H2,1H3
InChIKeyQJZFZSFFODNRHM-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.87
Rot. Bonds7

About 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one

1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one (PubChem CID 82064270) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
PubChem CID82064270
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCCc2ccccc2)c(N)c1
InChIInChI=1S/C18H21NO2/c1-2-6-17(20)15-9-10-18(16(19)13-15)21-12-11-14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12,19H2,1H3
InChIKeyQJZFZSFFODNRHM-UHFFFAOYSA-N
XLogP3.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one
CID 82064262
2-(2-amino-4-butanoylphenoxy)-N,N-diethylacetamide
CID 82064251
1-(3-amino-4-propoxyphenyl)-3-(dipropylamino)propan-1-one
CID 93213391
5-tert-butyl-2-(2-phenylethoxy)aniline
CID 54853306
5-bromo-2-(2-phenylethoxy)aniline
CID 26190375
1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
CID 82064250
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
2-(2-phenylethoxy)-5-propan-2-ylaniline
CID 54853034
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
3-amino-4-butoxybenzamide
CID 43448596
1-(3-amino-4-propoxyphenyl)-2-(dipropylamino)ethanone
CID 82164344
3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid
CID 110496635

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one?
The IUPAC name of 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one (CID 82064270) is 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one.
What is the SMILES notation for 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one?
The canonical SMILES for 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one is CCCC(=O)c1ccc(OCCc2ccccc2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one?
The InChIKey is QJZFZSFFODNRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-6-17(20)15-9-10-18(16(19)13-15)21-12-11-14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12,19H2,1H3.
What are the key properties of 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one?
1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one is sourced from PubChem (CID 82064270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).