5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one

C13H18BrNO2 — CID 115236332

IUPAC5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
SMILESCOc1ccc(N(C)CCCC(C)=O)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-10(16)5-4-8-15(2)11-6-7-13(17-3)12(14)9-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLSFNTMNJYIXYIC-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.26
Rot. Bonds6

About 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one

5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one (PubChem CID 115236332) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one.

Molecular Properties

Compound Name5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
PubChem CID115236332
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
SMILESCOc1ccc(N(C)CCCC(C)=O)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-10(16)5-4-8-15(2)11-6-7-13(17-3)12(14)9-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLSFNTMNJYIXYIC-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
CID 115236354
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
CID 115163676
5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
CID 115236337
5-(4-methoxy-N,2,3,6-tetramethylanilino)pentan-2-one
CID 115236416
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210208
[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243340
3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide
CID 60566057

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one?
The IUPAC name of 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one (CID 115236332) is 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one.
What is the SMILES notation for 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one?
The canonical SMILES for 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one is COc1ccc(N(C)CCCC(C)=O)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one?
The InChIKey is LSFNTMNJYIXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10(16)5-4-8-15(2)11-6-7-13(17-3)12(14)9-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one?
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one has a molecular weight of 300.20 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one is sourced from PubChem (CID 115236332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).