3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one

C14H19Cl2NO — CID 116597817

IUPAC3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(CN)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO/c1-9(2)5-11(8-17)14(18)6-10-3-4-12(15)7-13(10)16/h3-4,7,9,11H,5-6,8,17H2,1-2H3
InChIKeyJVMPBIGCGNPXJP-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.73
Rot. Bonds6

About 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one

3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one (PubChem CID 116597817) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
PubChem CID116597817
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(CN)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO/c1-9(2)5-11(8-17)14(18)6-10-3-4-12(15)7-13(10)16/h3-4,7,9,11H,5-6,8,17H2,1-2H3
InChIKeyJVMPBIGCGNPXJP-UHFFFAOYSA-N
XLogP3.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
4-amino-1-(2,4-dichlorophenyl)-3-methylpentan-2-one
CID 116612120
1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455227
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
6-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116607435
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
CID 116574566
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
2-(aminomethyl)-N-(2-bromo-4-chlorophenyl)-4-methylpentanamide
CID 81264280
(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82093437
2-(2,4-dichlorophenyl)-N-methylacetohydrazide
CID 116844869

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one (CID 116597817) is 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one is CC(C)CC(CN)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The InChIKey is JVMPBIGCGNPXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-9(2)5-11(8-17)14(18)6-10-3-4-12(15)7-13(10)16/h3-4,7,9,11H,5-6,8,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one has a molecular weight of 288.22 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116597817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).