1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol

C14H22N2O4S — CID 43581219

IUPAC1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
SMILESNCc1ccc(OCC(O)CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H22N2O4S/c15-9-12-1-3-14(4-2-12)20-11-13(17)10-16-5-7-21(18,19)8-6-16/h1-4,13,17H,5-11,15H2
InChIKeyPKRJMQTZIMBLQD-UHFFFAOYSA-N
MW314.41 g/mol
LogP-0.38
Rot. Bonds6

About 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol

1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol (PubChem CID 43581219) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
PubChem CID43581219
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
SMILESNCc1ccc(OCC(O)CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H22N2O4S/c15-9-12-1-3-14(4-2-12)20-11-13(17)10-16-5-7-21(18,19)8-6-16/h1-4,13,17H,5-11,15H2
InChIKeyPKRJMQTZIMBLQD-UHFFFAOYSA-N
XLogP-0.38
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-(3-aminophenoxy)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581117
1-[4-(aminomethyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 43253309
1-[4-(aminomethyl)phenoxy]-3-(3-methoxypyrrolidin-1-yl)propan-2-ol
CID 103531177
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 62987229
1-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 20604768
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
1-[3-(aminomethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 43253326

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol (CID 43581219) is 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol is NCc1ccc(OCC(O)CN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
The InChIKey is PKRJMQTZIMBLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c15-9-12-1-3-14(4-2-12)20-11-13(17)10-16-5-7-21(18,19)8-6-16/h1-4,13,17H,5-11,15H2.
What are the key properties of 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol has a molecular weight of 314.41 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol is sourced from PubChem (CID 43581219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).