N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine

C17H27BrN2S — CID 102771218

IUPACN-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(CN2CCSCC2C)c(Br)c1
InChIInChI=1S/C17H27BrN2S/c1-13(2)9-19-10-15-4-5-16(17(18)8-15)11-20-6-7-21-12-14(20)3/h4-5,8,13-14,19H,6-7,9-12H2,1-3H3
InChIKeySASAYKDTGQMHBE-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.13
Rot. Bonds6

About N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 102771218) has the molecular formula C17H27BrN2S and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID102771218
Molecular FormulaC17H27BrN2S
Molecular Weight371.39 g/mol
Exact Mass370.11
IUPAC NameN-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(CN2CCSCC2C)c(Br)c1
InChIInChI=1S/C17H27BrN2S/c1-13(2)9-19-10-15-4-5-16(17(18)8-15)11-20-6-7-21-12-14(20)3/h4-5,8,13-14,19H,6-7,9-12H2,1-3H3
InChIKeySASAYKDTGQMHBE-UHFFFAOYSA-N
XLogP4.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[[5-methyl-4-[(3-methylthiomorpholin-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80728908
3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
CID 102774702
N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 106316648
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772024
N-[[3-bromo-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102768697
N-[(4-bromo-2-thiomorpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 63058751
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102770757
N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769702
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine
CID 102769704
N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine
CID 102771788
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine (CID 102771218) is N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(CN2CCSCC2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is SASAYKDTGQMHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2S/c1-13(2)9-19-10-15-4-5-16(17(18)8-15)11-20-6-7-21-12-14(20)3/h4-5,8,13-14,19H,6-7,9-12H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 371.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102771218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).