3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one

C16H16ClNO2 — CID 116603445

IUPAC3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCc2cccc(N)c2)ccc1Cl
InChIInChI=1S/C16H16ClNO2/c1-20-16-10-12(6-7-14(16)17)15(19)8-5-11-3-2-4-13(18)9-11/h2-4,6-7,9-10H,5,8,18H2,1H3
InChIKeyMGMAFZJUZOAENH-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.75
Rot. Bonds5

About 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one

3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one (PubChem CID 116603445) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
PubChem CID116603445
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCc2cccc(N)c2)ccc1Cl
InChIInChI=1S/C16H16ClNO2/c1-20-16-10-12(6-7-14(16)17)15(19)8-5-11-3-2-4-13(18)9-11/h2-4,6-7,9-10H,5,8,18H2,1H3
InChIKeyMGMAFZJUZOAENH-UHFFFAOYSA-N
XLogP3.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.75
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-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768215
2-(3-bromophenyl)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 79700353
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
2-(3-aminophenyl)-1-(3,4-dichlorophenyl)ethanone
CID 116577263
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one
CID 107361538
1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116558007

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one (CID 116603445) is 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one is COc1cc(C(=O)CCc2cccc(N)c2)ccc1Cl.
What is the InChIKey of 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
The InChIKey is MGMAFZJUZOAENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-20-16-10-12(6-7-14(16)17)15(19)8-5-11-3-2-4-13(18)9-11/h2-4,6-7,9-10H,5,8,18H2,1H3.
What are the key properties of 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one has a molecular weight of 289.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 116603445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).