3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane

C14H21Cl2NO — CID 143607048

IUPAC3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane
SMILESCC.CNCC(Cc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H15Cl2NO.C2H6/c1-8(16)10(7-15-2)5-9-3-4-11(13)12(14)6-9;1-2/h3-4,6,10,15H,5,7H2,1-2H3;1-2H3
InChIKeyQCSSVEJDBXRXHJ-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.99
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane

3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane (PubChem CID 143607048) has the molecular formula C14H21Cl2NO and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane
PubChem CID143607048
Molecular FormulaC14H21Cl2NO
Molecular Weight290.23 g/mol
Exact Mass289.10
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane
SMILESCC.CNCC(Cc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H15Cl2NO.C2H6/c1-8(16)10(7-15-2)5-9-3-4-11(13)12(14)6-9;1-2/h3-4,6,10,15H,5,7H2,1-2H3;1-2H3
InChIKeyQCSSVEJDBXRXHJ-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]-N-methylpentan-1-amine
CID 62530111
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
2-(3,4-dichlorophenyl)-N-[2-methyl-3-(methylamino)propyl]acetamide
CID 81485987
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
2-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 63521754
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
2-(4-bromophenyl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 79441806
2-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 63522087
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
3-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane (CID 143607048) is 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane is CC.CNCC(Cc1ccc(Cl)c(Cl)c1)C(C)=O.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane?
The InChIKey is QCSSVEJDBXRXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO.C2H6/c1-8(16)10(7-15-2)5-9-3-4-11(13)12(14)6-9;1-2/h3-4,6,10,15H,5,7H2,1-2H3;1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane?
3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane has a molecular weight of 290.23 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-4-(methylamino)butan-2-one;ethane is sourced from PubChem (CID 143607048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).