N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine

C17H27BrN2S — CID 82955060

IUPACN-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1N1CC(C)SC(C)C1
InChIInChI=1S/C17H27BrN2S/c1-5-8-19-14(4)16-7-6-15(18)9-17(16)20-10-12(2)21-13(3)11-20/h6-7,9,12-14,19H,5,8,10-11H2,1-4H3
InChIKeyKHEWQXIHUBAKQC-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.84
Rot. Bonds5

About N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine (PubChem CID 82955060) has the molecular formula C17H27BrN2S and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
PubChem CID82955060
Molecular FormulaC17H27BrN2S
Molecular Weight371.39 g/mol
Exact Mass370.11
IUPAC NameN-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1N1CC(C)SC(C)C1
InChIInChI=1S/C17H27BrN2S/c1-5-8-19-14(4)16-7-6-15(18)9-17(16)20-10-12(2)21-13(3)11-20/h6-7,9,12-14,19H,5,8,10-11H2,1-4H3
InChIKeyKHEWQXIHUBAKQC-UHFFFAOYSA-N
XLogP4.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 82968326
N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 83220102
N-[1-[5-bromo-2-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82954401
N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82971808
N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 82967842
1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82968312
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 82955648
N-[1-[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82956373
N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 103534460
N-[1-(4-bromo-2-butan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82975390

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine (CID 82955060) is N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1N1CC(C)SC(C)C1.
What is the InChIKey of N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is KHEWQXIHUBAKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2S/c1-5-8-19-14(4)16-7-6-15(18)9-17(16)20-10-12(2)21-13(3)11-20/h6-7,9,12-14,19H,5,8,10-11H2,1-4H3.
What are the key properties of N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 371.39 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82955060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).