N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

C15H24BrClN2O2S — CID 119780653

IUPACN-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)NCCSCCOc1cccc(Br)c1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-12(11-17-2)15(19)18-6-8-21-9-7-20-14-5-3-4-13(16)10-14;/h3-5,10,12,17H,6-9,11H2,1-2H3,(H,18,19);1H
InChIKeyMVVMHUMZKXNYMV-UHFFFAOYSA-N
MW411.79 g/mol
LogP2.95
Rot. Bonds10

About N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (PubChem CID 119780653) has the molecular formula C15H24BrClN2O2S and a molecular weight of 411.79 g/mol. Its IUPAC name is N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
PubChem CID119780653
Molecular FormulaC15H24BrClN2O2S
Molecular Weight411.79 g/mol
Exact Mass410.04
IUPAC NameN-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)NCCSCCOc1cccc(Br)c1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-12(11-17-2)15(19)18-6-8-21-9-7-20-14-5-3-4-13(16)10-14;/h3-5,10,12,17H,6-9,11H2,1-2H3,(H,18,19);1H
InChIKeyMVVMHUMZKXNYMV-UHFFFAOYSA-N
XLogP2.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 52.95
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

(2R)-2-amino-N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]propanamide
CID 119321908
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
CID 119780648
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475048
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
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
2-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxypropanamide;hydrochloride
CID 120987025
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119723323
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
3-bromo-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119765648
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 119780659

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The IUPAC name of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (CID 119780653) is N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The canonical SMILES for N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride is CNCC(C)C(=O)NCCSCCOc1cccc(Br)c1.Cl.
What is the InChIKey of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The InChIKey is MVVMHUMZKXNYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S.ClH/c1-12(11-17-2)15(19)18-6-8-21-9-7-20-14-5-3-4-13(16)10-14;/h3-5,10,12,17H,6-9,11H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride has a molecular weight of 411.79 g/mol, XLogP of 2.95, 10 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-methyl-3-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 119780653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).