4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide

C14H21BrN2O2 — CID 63891379

IUPAC4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCCNCc1ccc(OCCCC(=O)NC)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-3-17-10-11-6-7-13(12(15)9-11)19-8-4-5-14(18)16-2/h6-7,9,17H,3-5,8,10H2,1-2H3,(H,16,18)
InChIKeyIHCPEQOBAUWLDY-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.46
Rot. Bonds8

About 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide

4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide (PubChem CID 63891379) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
PubChem CID63891379
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCCNCc1ccc(OCCCC(=O)NC)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-3-17-10-11-6-7-13(12(15)9-11)19-8-4-5-14(18)16-2/h6-7,9,17H,3-5,8,10H2,1-2H3,(H,16,18)
InChIKeyIHCPEQOBAUWLDY-UHFFFAOYSA-N
XLogP2.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide 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

2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006156
4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63889885
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 63044978
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide (CID 63891379) is 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide is CCNCc1ccc(OCCCC(=O)NC)c(Br)c1.
What is the InChIKey of 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide?
The InChIKey is IHCPEQOBAUWLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-17-10-11-6-7-13(12(15)9-11)19-8-4-5-14(18)16-2/h6-7,9,17H,3-5,8,10H2,1-2H3,(H,16,18).
What are the key properties of 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide?
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide has a molecular weight of 329.24 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide is sourced from PubChem (CID 63891379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).