1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone

C18H19Cl2NO3 — CID 138505132

IUPAC1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(Cl)cc1C(c1cc(C(C)=O)ccc1OC)C(N)Cl
InChIInChI=1S/C18H19Cl2NO3/c1-10(22)11-4-6-15(23-2)13(8-11)17(18(20)21)14-9-12(19)5-7-16(14)24-3/h4-9,17-18H,21H2,1-3H3
InChIKeyUMUUWGGMKVPFDG-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.22
Rot. Bonds6

About 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone

1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone (PubChem CID 138505132) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone
PubChem CID138505132
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Name1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(Cl)cc1C(c1cc(C(C)=O)ccc1OC)C(N)Cl
InChIInChI=1S/C18H19Cl2NO3/c1-10(22)11-4-6-15(23-2)13(8-11)17(18(20)21)14-9-12(19)5-7-16(14)24-3/h4-9,17-18H,21H2,1-3H3
InChIKeyUMUUWGGMKVPFDG-UHFFFAOYSA-N
XLogP4.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-(5-chloro-2-methoxyphenyl)acetamide
CID 138607352
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824518
methyl 2-bromo-2-(5-chloro-2-methoxyphenyl)acetate
CID 82489876
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)propan-2-ol
CID 130749346
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
CID 116940825
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944055
2-amino-2-(5-chloro-2-methoxyphenyl)acetaldehyde;hydrochloride
CID 87888710
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone (CID 138505132) is 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone is COc1ccc(Cl)cc1C(c1cc(C(C)=O)ccc1OC)C(N)Cl.
What is the InChIKey of 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone?
The InChIKey is UMUUWGGMKVPFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-10(22)11-4-6-15(23-2)13(8-11)17(18(20)21)14-9-12(19)5-7-16(14)24-3/h4-9,17-18H,21H2,1-3H3.
What are the key properties of 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone?
1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone has a molecular weight of 368.26 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-2-chloro-1-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 138505132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).