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

C15H23ClN2O2S — CID 81147437

IUPACN-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(N2CCS(=O)(=O)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2S/c1-12(2)10-17-11-13-3-4-15(14(16)9-13)18-5-7-21(19,20)8-6-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3
InChIKeyORKGIBNPQZFWJT-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.32
Rot. Bonds5

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

N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 81147437) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID81147437
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC NameN-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(N2CCS(=O)(=O)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2S/c1-12(2)10-17-11-13-3-4-15(14(16)9-13)18-5-7-21(19,20)8-6-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3
InChIKeyORKGIBNPQZFWJT-UHFFFAOYSA-N
XLogP2.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147425
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 81149037
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960937
N-[[4-(azepan-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63061231
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63552898
N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63059455
N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 84749252
N-[(3-ethoxy-4-morpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 84749500
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 81150963
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 81147437) is N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(N2CCS(=O)(=O)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is ORKGIBNPQZFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-12(2)10-17-11-13-3-4-15(14(16)9-13)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-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 330.88 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81147437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).