N-(1-bromobutan-2-yl)-4-ethoxybenzamide

C13H18BrNO2 — CID 114307651

IUPACN-(1-bromobutan-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(CC)CBr)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-11(9-14)15-13(16)10-5-7-12(8-6-10)17-4-2/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyAGNNFEVQFXOOIX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.99
Rot. Bonds6

About N-(1-bromobutan-2-yl)-4-ethoxybenzamide

N-(1-bromobutan-2-yl)-4-ethoxybenzamide (PubChem CID 114307651) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-4-ethoxybenzamide
PubChem CID114307651
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(1-bromobutan-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(CC)CBr)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-11(9-14)15-13(16)10-5-7-12(8-6-10)17-4-2/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyAGNNFEVQFXOOIX-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-bromobutan-2-yl)-4-ethoxybenzamide 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-(1-bromobutan-2-yl)-4-hydroxybenzamide
CID 114307598
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
4-ethoxy-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246765
4-ethoxy-N-(4-hydroxybutan-2-yl)benzamide
CID 81042787
N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
4-(2-amino-2-oxoethoxy)-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 104981373
N-(1-hydroxypentan-3-yl)-4-propoxybenzamide
CID 115767380
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
N-(1-chlorobutan-2-yl)-4-methoxybenzamide
CID 114294761
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 880654
4-ethoxy-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132651364
N-pentan-3-yl-4-(phenoxymethyl)benzamide
CID 55345339

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-4-ethoxybenzamide?
The IUPAC name of N-(1-bromobutan-2-yl)-4-ethoxybenzamide (CID 114307651) is N-(1-bromobutan-2-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(CC)CBr)cc1.
What is the InChIKey of N-(1-bromobutan-2-yl)-4-ethoxybenzamide?
The InChIKey is AGNNFEVQFXOOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-11(9-14)15-13(16)10-5-7-12(8-6-10)17-4-2/h5-8,11H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromobutan-2-yl)-4-ethoxybenzamide?
N-(1-bromobutan-2-yl)-4-ethoxybenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-4-ethoxybenzamide is sourced from PubChem (CID 114307651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).