N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide

C16H16Br2N2O — CID 107937424

IUPACN-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide
SMILESCC(c1cccc(N)c1)N(C)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C16H16Br2N2O/c1-10(11-4-3-5-13(19)8-11)20(2)16(21)14-7-6-12(17)9-15(14)18/h3-10H,19H2,1-2H3
InChIKeyDAQZGFOANKPVIY-UHFFFAOYSA-N
MW412.13 g/mol
LogP4.63
Rot. Bonds3

About N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide

N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide (PubChem CID 107937424) has the molecular formula C16H16Br2N2O and a molecular weight of 412.13 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide
PubChem CID107937424
Molecular FormulaC16H16Br2N2O
Molecular Weight412.13 g/mol
Exact Mass409.96
IUPAC NameN-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide
SMILESCC(c1cccc(N)c1)N(C)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C16H16Br2N2O/c1-10(11-4-3-5-13(19)8-11)20(2)16(21)14-7-6-12(17)9-15(14)18/h3-10H,19H2,1-2H3
InChIKeyDAQZGFOANKPVIY-UHFFFAOYSA-N
XLogP4.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.13
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-[1-(4-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 107939270
N-[1-(3-aminophenyl)ethyl]-2,3-dichloro-N-methylbenzamide
CID 43549226
2,4-dibromo-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 103885573
N-[1-(3-aminophenyl)ethyl]-2,5-difluoro-N-methylbenzamide
CID 43549195
2,4-dibromo-N-butan-2-yl-N-methylbenzamide
CID 103883121
2-amino-4-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 79703626
methyl N-[1-(3-aminophenyl)ethyl]-N-methylcarbamate
CID 43551139
N-[1-(3-aminophenyl)ethyl]-N-methylfuran-3-carboxamide
CID 43549249
N-(3-aminophenyl)-2,4-dibromo-N-ethylbenzamide
CID 107937517
2,4-dibromo-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 114019946
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352
N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 63024056

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide (CID 107937424) is N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide is CC(c1cccc(N)c1)N(C)C(=O)c1ccc(Br)cc1Br.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide?
The InChIKey is DAQZGFOANKPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O/c1-10(11-4-3-5-13(19)8-11)20(2)16(21)14-7-6-12(17)9-15(14)18/h3-10H,19H2,1-2H3.
What are the key properties of N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide?
N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide has a molecular weight of 412.13 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-2,4-dibromo-N-methylbenzamide is sourced from PubChem (CID 107937424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).