N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide

C15H21BrN2O3 — CID 106117843

IUPACN-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide
SMILESCCCC(CCBr)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21BrN2O3/c1-3-4-12(7-8-16)10-17-15(19)13-6-5-11(2)14(9-13)18(20)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,17,19)
InChIKeyNSAJIFQHLQCRFU-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.83
Rot. Bonds8

About N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide

N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide (PubChem CID 106117843) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide
PubChem CID106117843
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC NameN-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide
SMILESCCCC(CCBr)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21BrN2O3/c1-3-4-12(7-8-16)10-17-15(19)13-6-5-11(2)14(9-13)18(20)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,17,19)
InChIKeyNSAJIFQHLQCRFU-UHFFFAOYSA-N
XLogP3.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
N-[2-(2-bromoethyl)pentyl]-4-ethylbenzamide
CID 106118118
3,5-dibromo-N-[2-(2-bromoethyl)pentyl]benzamide
CID 114145772
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65223308

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide (CID 106117843) is N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide is CCCC(CCBr)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NSAJIFQHLQCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-4-12(7-8-16)10-17-15(19)13-6-5-11(2)14(9-13)18(20)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide?
N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide has a molecular weight of 357.25 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 106117843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).