2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide

C16H16BrN3O3 — CID 4879508

IUPAC2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O3/c1-19(10-12-6-8-13(17)9-7-12)11-16(21)18-14-4-2-3-5-15(14)20(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyHNKSWGFFZAKWQN-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.43
Rot. Bonds6

About 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide

2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide (PubChem CID 4879508) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
PubChem CID4879508
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O3/c1-19(10-12-6-8-13(17)9-7-12)11-16(21)18-14-4-2-3-5-15(14)20(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyHNKSWGFFZAKWQN-UHFFFAOYSA-N
XLogP3.43
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorobenzyl)amino]-N-(2-nitrophenyl)acetamide
CID 4187904
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2960747
2-[benzyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4556994
2-(dibenzylamino)-N-(2-methyl-6-nitrophenyl)acetamide
CID 4779649
2-[(4-ethylphenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 4883949
3-[[2-(4-Bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide
CID 16746205
4-bromo-N-methyl-N-(2-nitrophenyl)benzamide
CID 44537267
N-(4-bromophenyl)-2-[methylbenzylamino]acetamide
CID 762678
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2959932
N-(4-bromo-2-nitrophenyl)-2-(1-piperidinyl)acetamide
CID 2946553
2-[(4-fluorophenyl)methyl-methylamino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 4879968
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(3-nitroanilino)acetamide
CID 16311495

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide (CID 4879508) is 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide is CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide?
The InChIKey is HNKSWGFFZAKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-19(10-12-6-8-13(17)9-7-12)11-16(21)18-14-4-2-3-5-15(14)20(22)23/h2-9H,10-11H2,1H3,(H,18,21).
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide?
2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide has a molecular weight of 378.23 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 4879508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).