2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride

C14H22BrClN2O3 — CID 17053775

IUPAC2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOCCCNCc1cc(Br)ccc1OCC(N)=O.Cl
InChIInChI=1S/C14H21BrN2O3.ClH/c1-2-19-7-3-6-17-9-11-8-12(15)4-5-13(11)20-10-14(16)18;/h4-5,8,17H,2-3,6-7,9-10H2,1H3,(H2,16,18);1H
InChIKeyYTTCLZKNWWQYIT-UHFFFAOYSA-N
MW381.70 g/mol
LogP2.25
Rot. Bonds10

About 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride

2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride (PubChem CID 17053775) has the molecular formula C14H22BrClN2O3 and a molecular weight of 381.70 g/mol. Its IUPAC name is 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
PubChem CID17053775
Molecular FormulaC14H22BrClN2O3
Molecular Weight381.70 g/mol
Exact Mass380.05
IUPAC Name2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOCCCNCc1cc(Br)ccc1OCC(N)=O.Cl
InChIInChI=1S/C14H21BrN2O3.ClH/c1-2-19-7-3-6-17-9-11-8-12(15)4-5-13(11)20-10-14(16)18;/h4-5,8,17H,2-3,6-7,9-10H2,1H3,(H2,16,18);1H
InChIKeyYTTCLZKNWWQYIT-UHFFFAOYSA-N
XLogP2.25
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.70
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
2-[4-bromo-2-[(4-methylpentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 90484137
2-[4-bromo-2-[[2-(diethylamino)ethylamino]methyl]phenoxy]acetamide
CID 17053825
2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
2-[4-chloro-2-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17054022
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63056501
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17053803

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride (CID 17053775) is 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride is CCOCCCNCc1cc(Br)ccc1OCC(N)=O.Cl.
What is the InChIKey of 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is YTTCLZKNWWQYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3.ClH/c1-2-19-7-3-6-17-9-11-8-12(15)4-5-13(11)20-10-14(16)18;/h4-5,8,17H,2-3,6-7,9-10H2,1H3,(H2,16,18);1H.
What are the key properties of 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 381.70 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17053775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).