4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride

C16H18ClNO2 — CID 71412332

IUPAC4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
SMILESCl.Nc1ccccc1OCCCC(=O)c1ccccc1
InChIInChI=1S/C16H17NO2.ClH/c17-14-9-4-5-11-16(14)19-12-6-10-15(18)13-7-2-1-3-8-13;/h1-5,7-9,11H,6,10,12,17H2;1H
InChIKeyGYNUBXXUOQPVRQ-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.73
Rot. Bonds6

About 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride

4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride (PubChem CID 71412332) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
PubChem CID71412332
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
SMILESCl.Nc1ccccc1OCCCC(=O)c1ccccc1
InChIInChI=1S/C16H17NO2.ClH/c17-14-9-4-5-11-16(14)19-12-6-10-15(18)13-7-2-1-3-8-13;/h1-5,7-9,11H,6,10,12,17H2;1H
InChIKeyGYNUBXXUOQPVRQ-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
N-[2-(4-oxo-4-phenylbutoxy)phenyl]acetamide
CID 13128525
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
3-(2-aminophenoxy)propanamide
CID 39869131
1,15-diphenylpentadecane-1,15-dione
CID 159981687
methyl (4-oxo-4-phenylbutyl) carbonate
CID 173003844
5-oxo-5-phenylpentanamide
CID 3787245
4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one
CID 107285074
2-(2-aminophenoxy)ethylcarbamic acid
CID 70087941
11-[4-(2-aminophenoxy)butanoylamino]undecanoic acid
CID 84555646
4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
CID 83136474

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride?
The IUPAC name of 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride (CID 71412332) is 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride is Cl.Nc1ccccc1OCCCC(=O)c1ccccc1.
What is the InChIKey of 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride?
The InChIKey is GYNUBXXUOQPVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c17-14-9-4-5-11-16(14)19-12-6-10-15(18)13-7-2-1-3-8-13;/h1-5,7-9,11H,6,10,12,17H2;1H.
What are the key properties of 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride?
4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 71412332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).