(1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol

C16H21Cl2NO3 — CID 99701851

IUPAC(1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol
SMILESO[C@H](CNC1CCC2(CC1)OCCO2)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2NO3/c17-12-7-11(8-13(18)9-12)15(20)10-19-14-1-3-16(4-2-14)21-5-6-22-16/h7-9,14-15,19-20H,1-6,10H2/t15-/m1/s1
InChIKeyFANYXIWJUWJJBL-OAHLLOKOSA-N
MW346.25 g/mol
LogP3.30
Rot. Bonds4

About (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol

(1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol (PubChem CID 99701851) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol
PubChem CID99701851
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Name(1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol
SMILESO[C@H](CNC1CCC2(CC1)OCCO2)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2NO3/c17-12-7-11(8-13(18)9-12)15(20)10-19-14-1-3-16(4-2-14)21-5-6-22-16/h7-9,14-15,19-20H,1-6,10H2/t15-/m1/s1
InChIKeyFANYXIWJUWJJBL-OAHLLOKOSA-N
XLogP3.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol?
The IUPAC name of (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol (CID 99701851) is (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol.
What is the SMILES notation for (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol?
The canonical SMILES for (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol is O[C@H](CNC1CCC2(CC1)OCCO2)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol?
The InChIKey is FANYXIWJUWJJBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c17-12-7-11(8-13(18)9-12)15(20)10-19-14-1-3-16(4-2-14)21-5-6-22-16/h7-9,14-15,19-20H,1-6,10H2/t15-/m1/s1.
What are the key properties of (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol?
(1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol has a molecular weight of 346.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol is sourced from PubChem (CID 99701851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).