3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide

C15H23BrN2O2 — CID 62325837

IUPAC3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide
SMILESCCCNCc1cccc(Br)c1OCCC(=O)NCC
InChIInChI=1S/C15H23BrN2O2/c1-3-9-17-11-12-6-5-7-13(16)15(12)20-10-8-14(19)18-4-2/h5-7,17H,3-4,8-11H2,1-2H3,(H,18,19)
InChIKeyNTAMAPQVOSUBPG-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.85
Rot. Bonds9

About 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide

3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide (PubChem CID 62325837) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide
PubChem CID62325837
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide
SMILESCCCNCc1cccc(Br)c1OCCC(=O)NCC
InChIInChI=1S/C15H23BrN2O2/c1-3-9-17-11-12-6-5-7-13(16)15(12)20-10-8-14(19)18-4-2/h5-7,17H,3-4,8-11H2,1-2H3,(H,18,19)
InChIKeyNTAMAPQVOSUBPG-UHFFFAOYSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[2-methyl-6-(propylaminomethyl)phenoxy]propanamide
CID 115952878
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylpropanamide
CID 115954979
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61390059
N-[[3-bromo-2-(2-pyridin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 61390601
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide?
The IUPAC name of 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide (CID 62325837) is 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide.
What is the SMILES notation for 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide?
The canonical SMILES for 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide is CCCNCc1cccc(Br)c1OCCC(=O)NCC.
What is the InChIKey of 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide?
The InChIKey is NTAMAPQVOSUBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-3-9-17-11-12-6-5-7-13(16)15(12)20-10-8-14(19)18-4-2/h5-7,17H,3-4,8-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide?
3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide has a molecular weight of 343.27 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide is sourced from PubChem (CID 62325837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).