1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone

C13H18ClNO2 — CID 94271574

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
SMILESCOc1ccc(C(=O)CNCC(C)C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-9(2)7-15-8-12(16)10-4-5-13(17-3)11(14)6-10/h4-6,9,15H,7-8H2,1-3H3
InChIKeyMRHTZSDJGAXSAX-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.78
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone

1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone (PubChem CID 94271574) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
PubChem CID94271574
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
SMILESCOc1ccc(C(=O)CNCC(C)C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-9(2)7-15-8-12(16)10-4-5-13(17-3)11(14)6-10/h4-6,9,15H,7-8H2,1-3H3
InChIKeyMRHTZSDJGAXSAX-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]ethanone
CID 110827671
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 108993256
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
1-(4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94258475
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one
CID 58534870
4-N-(3-chloro-4-methoxyphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043950
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone (CID 94271574) is 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone is COc1ccc(C(=O)CNCC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone?
The InChIKey is MRHTZSDJGAXSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)7-15-8-12(16)10-4-5-13(17-3)11(14)6-10/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone?
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone has a molecular weight of 255.74 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone is sourced from PubChem (CID 94271574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).