N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide

C14H20BrN3O2 — CID 108943932

IUPACN'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCCN(C)C)c(Br)c1
InChIInChI=1S/C14H20BrN3O2/c1-10-4-5-12(11(15)8-10)17-14(20)9-13(19)16-6-7-18(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyMYHLPYSJUFUGEF-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.76
Rot. Bonds6

About N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide

N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide (PubChem CID 108943932) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide.

Molecular Properties

Compound NameN'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
PubChem CID108943932
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCCN(C)C)c(Br)c1
InChIInChI=1S/C14H20BrN3O2/c1-10-4-5-12(11(15)8-10)17-14(20)9-13(19)16-6-7-18(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyMYHLPYSJUFUGEF-UHFFFAOYSA-N
XLogP1.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108988244
N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
CID 108940742
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302951
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945667
N-(2-bromo-4-methylphenyl)-N'-(5-chloro-2-methylphenyl)propanediamide
CID 108955160
2-[2-(dimethylamino)ethylamino]-N-(2,4-dimethylphenyl)acetamide
CID 108994489
N'-(2-bromo-4-methylphenyl)-N-(4-chloro-2-methylphenyl)propanediamide
CID 108955213
N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide
CID 108953221
N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide
CID 108946335
N'-(3-bromophenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943931
N-(2-bromo-4-methylphenyl)-6-[2-(dimethylamino)ethylamino]pyridazine-3-carboxamide
CID 109115295

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide?
The IUPAC name of N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide (CID 108943932) is N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide.
What is the SMILES notation for N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide?
The canonical SMILES for N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide is Cc1ccc(NC(=O)CC(=O)NCCN(C)C)c(Br)c1.
What is the InChIKey of N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide?
The InChIKey is MYHLPYSJUFUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10-4-5-12(11(15)8-10)17-14(20)9-13(19)16-6-7-18(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide?
N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide has a molecular weight of 342.24 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide is sourced from PubChem (CID 108943932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).