N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine

C15H23BrN2O2S — CID 102769808

IUPACN-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN2CCS(=O)(=O)CC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O2S/c1-12(2)17-10-13-3-4-14(15(16)9-13)11-18-5-7-21(19,20)8-6-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3
InChIKeyUWNUZRLYWCYWGL-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.18
Rot. Bonds5

About N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine

N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine (PubChem CID 102769808) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine
PubChem CID102769808
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC NameN-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN2CCS(=O)(=O)CC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O2S/c1-12(2)17-10-13-3-4-14(15(16)9-13)11-18-5-7-21(19,20)8-6-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3
InChIKeyUWNUZRLYWCYWGL-UHFFFAOYSA-N
XLogP2.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 102770943
N-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105347084
N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555984
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 102771970
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 117480206
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62438547
N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771076
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
CID 102773954
N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884919
N-[[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884920

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine (CID 102769808) is N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(CN2CCS(=O)(=O)CC2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine?
The InChIKey is UWNUZRLYWCYWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-12(2)17-10-13-3-4-14(15(16)9-13)11-18-5-7-21(19,20)8-6-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine has a molecular weight of 375.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 102769808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).