2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride

C12H18BrClN2O2 — CID 17053780

IUPAC2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
SMILESCCCNCc1cc(Br)ccc1OCC(N)=O.Cl
InChIInChI=1S/C12H17BrN2O2.ClH/c1-2-5-15-7-9-6-10(13)3-4-11(9)17-8-12(14)16;/h3-4,6,15H,2,5,7-8H2,1H3,(H2,14,16);1H
InChIKeyZJUJPSJDGWWAEQ-UHFFFAOYSA-N
MW337.65 g/mol
LogP2.23
Rot. Bonds7

About 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride

2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride (PubChem CID 17053780) has the molecular formula C12H18BrClN2O2 and a molecular weight of 337.65 g/mol. Its IUPAC name is 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
PubChem CID17053780
Molecular FormulaC12H18BrClN2O2
Molecular Weight337.65 g/mol
Exact Mass336.02
IUPAC Name2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
SMILESCCCNCc1cc(Br)ccc1OCC(N)=O.Cl
InChIInChI=1S/C12H17BrN2O2.ClH/c1-2-5-15-7-9-6-10(13)3-4-11(9)17-8-12(14)16;/h3-4,6,15H,2,5,7-8H2,1H3,(H2,14,16);1H
InChIKeyZJUJPSJDGWWAEQ-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.65
LogP ≤ 52.23
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

2-[4-bromo-2-[(hexylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053783
2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053775
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
2-[4-bromo-2-[[2-(diethylamino)ethylamino]methyl]phenoxy]acetamide
CID 17053825
2-[4-bromo-2-[(4-methylpentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 90484137
2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 60882931
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027059
2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
CID 112620264
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 2240591
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride (CID 17053780) is 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride is CCCNCc1cc(Br)ccc1OCC(N)=O.Cl.
What is the InChIKey of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride?
The InChIKey is ZJUJPSJDGWWAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2.ClH/c1-2-5-15-7-9-6-10(13)3-4-11(9)17-8-12(14)16;/h3-4,6,15H,2,5,7-8H2,1H3,(H2,14,16);1H.
What are the key properties of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride?
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride has a molecular weight of 337.65 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17053780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).