2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide

C14H18BrN3O2 — CID 102947684

IUPAC2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide
SMILESCCNC(C)c1ccc(Br)cc1OCC(=O)NCC#N
InChIInChI=1S/C14H18BrN3O2/c1-3-17-10(2)12-5-4-11(15)8-13(12)20-9-14(19)18-7-6-16/h4-5,8,10,17H,3,7,9H2,1-2H3,(H,18,19)
InChIKeyMWOAYHUSKICASB-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.14
Rot. Bonds7

About 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide

2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide (PubChem CID 102947684) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide
PubChem CID102947684
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide
SMILESCCNC(C)c1ccc(Br)cc1OCC(=O)NCC#N
InChIInChI=1S/C14H18BrN3O2/c1-3-17-10(2)12-5-4-11(15)8-13(12)20-9-14(19)18-7-6-16/h4-5,8,10,17H,3,7,9H2,1-2H3,(H,18,19)
InChIKeyMWOAYHUSKICASB-UHFFFAOYSA-N
XLogP2.14
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]acetamide
CID 63640138
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 62393116
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 102947741
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 102948707
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947619
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 78935744
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 60882931
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]-N-(3-methylbutyl)acetamide
CID 102946796

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide (CID 102947684) is 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide is CCNC(C)c1ccc(Br)cc1OCC(=O)NCC#N.
What is the InChIKey of 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is MWOAYHUSKICASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-3-17-10(2)12-5-4-11(15)8-13(12)20-9-14(19)18-7-6-16/h4-5,8,10,17H,3,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide?
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 340.22 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 102947684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).