3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine

C13H16Cl2N2O3 — CID 124847947

IUPAC3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine
SMILESClc1cnc(NC[C@H]2COC3(CCOCC3)O2)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-9-5-11(15)12(16-6-9)17-7-10-8-19-13(20-10)1-3-18-4-2-13/h5-6,10H,1-4,7-8H2,(H,16,17)/t10-/m0/s1
InChIKeyLVZLFESPVZXDAU-JTQLQIEISA-N
MW319.19 g/mol
LogP2.72
Rot. Bonds3

About 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine

3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine (PubChem CID 124847947) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine
PubChem CID124847947
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine
SMILESClc1cnc(NC[C@H]2COC3(CCOCC3)O2)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-9-5-11(15)12(16-6-9)17-7-10-8-19-13(20-10)1-3-18-4-2-13/h5-6,10H,1-4,7-8H2,(H,16,17)/t10-/m0/s1
InChIKeyLVZLFESPVZXDAU-JTQLQIEISA-N
XLogP2.72
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine (CID 124847947) is 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine is Clc1cnc(NC[C@H]2COC3(CCOCC3)O2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine?
The InChIKey is LVZLFESPVZXDAU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-9-5-11(15)12(16-6-9)17-7-10-8-19-13(20-10)1-3-18-4-2-13/h5-6,10H,1-4,7-8H2,(H,16,17)/t10-/m0/s1.
What are the key properties of 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine?
3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine has a molecular weight of 319.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 124847947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).