N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide

C17H18BrNO2 — CID 80656055

IUPACN-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCBr)Cc2ccccc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-16-9-7-15(8-10-16)17(20)19(12-11-18)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyJMBNURJWQAKWGJ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.73
Rot. Bonds6

About N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide

N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide (PubChem CID 80656055) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
PubChem CID80656055
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC NameN-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCBr)Cc2ccccc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-16-9-7-15(8-10-16)17(20)19(12-11-18)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyJMBNURJWQAKWGJ-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
CID 80663058
N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
CID 107705893
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
methyl 2-[benzyl-(6-methoxynaphthalene-2-carbonyl)amino]acetate
CID 110169903
N,N-dibenzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126373552
N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 80661970
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
N-benzyl-2-bromo-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 78796018

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide (CID 80656055) is N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide is COc1ccc(C(=O)N(CCBr)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide?
The InChIKey is JMBNURJWQAKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-21-16-9-7-15(8-10-16)17(20)19(12-11-18)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide?
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide has a molecular weight of 348.24 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide is sourced from PubChem (CID 80656055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).