2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone

C13H18ClNO2 — CID 82052970

IUPAC2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone
SMILESCCN(CC)c1ccc(C(=O)CCl)c(OC)c1
InChIInChI=1S/C13H18ClNO2/c1-4-15(5-2)10-6-7-11(12(16)9-14)13(8-10)17-3/h6-8H,4-5,9H2,1-3H3
InChIKeyPDFBPZASYDNRPI-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.96
Rot. Bonds6

About 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone

2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone (PubChem CID 82052970) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone
PubChem CID82052970
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone
SMILESCCN(CC)c1ccc(C(=O)CCl)c(OC)c1
InChIInChI=1S/C13H18ClNO2/c1-4-15(5-2)10-6-7-11(12(16)9-14)13(8-10)17-3/h6-8H,4-5,9H2,1-3H3
InChIKeyPDFBPZASYDNRPI-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(diethylamino)-2-methoxyphenyl]propan-1-one
CID 82052966
N,N-diethyl-3,4-dimethoxyaniline
CID 82538204
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
3-[4-(diethylamino)-2-methoxyphenyl]propanoic acid
CID 82052960
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline
CID 139761075
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115
2-chloro-1-(2-fluoro-4-methoxy-3-methylphenyl)ethanone
CID 171018656
[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid
CID 23471226
2-chloro-1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171028463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone?
The IUPAC name of 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone (CID 82052970) is 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone is CCN(CC)c1ccc(C(=O)CCl)c(OC)c1.
What is the InChIKey of 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone?
The InChIKey is PDFBPZASYDNRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-15(5-2)10-6-7-11(12(16)9-14)13(8-10)17-3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone?
2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone has a molecular weight of 255.75 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone is sourced from PubChem (CID 82052970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).