N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide

C13H19BrN2O2S — CID 119780648

IUPACN-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCSCCOc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O2S/c1-15-10-13(17)16-5-7-19-8-6-18-12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3,(H,16,17)
InChIKeySHRMCDMYXGOZHL-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.90
Rot. Bonds9

About N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide

N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide (PubChem CID 119780648) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
PubChem CID119780648
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCSCCOc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O2S/c1-15-10-13(17)16-5-7-19-8-6-18-12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3,(H,16,17)
InChIKeySHRMCDMYXGOZHL-UHFFFAOYSA-N
XLogP1.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.90
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

N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119780653
(2R)-2-amino-N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]propanamide
CID 119321908
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111117743
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111759039
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
2-(3-bromophenoxy)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502782
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475048
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 119780659
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide (CID 119780648) is N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide is CNCC(=O)NCCSCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide?
The InChIKey is SHRMCDMYXGOZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-15-10-13(17)16-5-7-19-8-6-18-12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3,(H,16,17).
What are the key properties of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide?
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide has a molecular weight of 347.28 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 119780648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).