N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide

C16H16BrN3O3 — CID 24544627

IUPACN-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O3/c1-10(11-3-5-12(17)6-4-11)19-16(21)14-9-13(20(22)23)7-8-15(14)18-2/h3-10,18H,1-2H3,(H,19,21)
InChIKeyRJYUYYARCMSBJD-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.89
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide

N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 24544627) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
PubChem CID24544627
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O3/c1-10(11-3-5-12(17)6-4-11)19-16(21)14-9-13(20(22)23)7-8-15(14)18-2/h3-10,18H,1-2H3,(H,19,21)
InChIKeyRJYUYYARCMSBJD-UHFFFAOYSA-N
XLogP3.89
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
N-(3-ethylpentan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 63837382
2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 115636044
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
CID 60661259
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752008
N-(3,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 24531986
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide (CID 24544627) is N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is RJYUYYARCMSBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10(11-3-5-12(17)6-4-11)19-16(21)14-9-13(20(22)23)7-8-15(14)18-2/h3-10,18H,1-2H3,(H,19,21).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 378.23 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 24544627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).