N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide

C15H21BrN2O2 — CID 108952043

IUPACN-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide
SMILESCCCCN(C)C(=O)CC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C15H21BrN2O2/c1-4-5-8-18(3)15(20)10-14(19)17-12-7-6-11(2)13(16)9-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,19)
InChIKeyRHADYEQJYZTFRY-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.34
Rot. Bonds6

About N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide

N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide (PubChem CID 108952043) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide
PubChem CID108952043
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide
SMILESCCCCN(C)C(=O)CC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C15H21BrN2O2/c1-4-5-8-18(3)15(20)10-14(19)17-12-7-6-11(2)13(16)9-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,19)
InChIKeyRHADYEQJYZTFRY-UHFFFAOYSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methylphenyl)-3-[butyl(methyl)amino]propanamide
CID 109032458
3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide
CID 113115838
N-(2-bromophenyl)-N'-butyl-N'-methylpropanediamide
CID 108952078
N'-butyl-N-(3,5-dichlorophenyl)-N'-methylpropanediamide
CID 108952098
N'-butyl-N-(3-methoxyphenyl)-N'-methylpropanediamide
CID 108952045
N-(4-bromo-3-methylphenyl)-2-[butyl(methyl)amino]acetamide
CID 109006163
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
N-(4-bromo-3-methylphenyl)-3-[butyl(methyl)amino]propanamide;hydrochloride
CID 2902956
N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
CID 55219341
ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
CID 112998523
5-(3-bromo-4-methylanilino)-N-butyl-N-methylpyrazine-2-carboxamide
CID 109288276

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide (CID 108952043) is N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide is CCCCN(C)C(=O)CC(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide?
The InChIKey is RHADYEQJYZTFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-4-5-8-18(3)15(20)10-14(19)17-12-7-6-11(2)13(16)9-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,19).
What are the key properties of N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide?
N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide has a molecular weight of 341.25 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide is sourced from PubChem (CID 108952043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).