2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone

C13H18ClNO4 — CID 62051250

IUPAC2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN(CCO)CCO)cc1Cl
InChIInChI=1S/C13H18ClNO4/c1-19-13-3-2-10(8-11(13)14)12(18)9-15(4-6-16)5-7-17/h2-3,8,16-17H,4-7,9H2,1H3
InChIKeyFNAFEGTXYWEBRG-UHFFFAOYSA-N
MW287.74 g/mol
LogP0.82
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone

2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone (PubChem CID 62051250) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone
PubChem CID62051250
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN(CCO)CCO)cc1Cl
InChIInChI=1S/C13H18ClNO4/c1-19-13-3-2-10(8-11(13)14)12(18)9-15(4-6-16)5-7-17/h2-3,8,16-17H,4-7,9H2,1H3
InChIKeyFNAFEGTXYWEBRG-UHFFFAOYSA-N
XLogP0.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]acetamide
CID 62052942
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
CID 107399792
1-(3-chloro-4-methoxyphenyl)-2-[cyclopropyl(2-methoxyethyl)amino]ethanone
CID 61452098
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 107481321
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
1-(3-chloro-4-methoxyphenyl)-2-[cyclobutylmethyl(methyl)amino]ethanone
CID 62860808
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
2-amino-1-(3-chloro-4-methoxyphenyl)-3-hydroxypropan-1-one
CID 116920607
3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223438

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone (CID 62051250) is 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CN(CCO)CCO)cc1Cl.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone?
The InChIKey is FNAFEGTXYWEBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-19-13-3-2-10(8-11(13)14)12(18)9-15(4-6-16)5-7-17/h2-3,8,16-17H,4-7,9H2,1H3.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone?
2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone has a molecular weight of 287.74 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 62051250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).