(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol

C17H24BrNO — CID 78941137

IUPAC(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCC3(CCCC3)CC2)c(Br)c1
InChIInChI=1S/C17H24BrNO/c1-13(20)14-4-5-16(15(18)12-14)19-10-8-17(9-11-19)6-2-3-7-17/h4-5,12-13,20H,2-3,6-11H2,1H3/t13-/m0/s1
InChIKeyFTWWBXRJXDUTNO-ZDUSSCGKSA-N
MW338.29 g/mol
LogP4.66
Rot. Bonds2

About (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol

(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol (PubChem CID 78941137) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol
PubChem CID78941137
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCC3(CCCC3)CC2)c(Br)c1
InChIInChI=1S/C17H24BrNO/c1-13(20)14-4-5-16(15(18)12-14)19-10-8-17(9-11-19)6-2-3-7-17/h4-5,12-13,20H,2-3,6-11H2,1H3/t13-/m0/s1
InChIKeyFTWWBXRJXDUTNO-ZDUSSCGKSA-N
XLogP4.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol (CID 78941137) is (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol is C[C@H](O)c1ccc(N2CCC3(CCCC3)CC2)c(Br)c1.
What is the InChIKey of (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol?
The InChIKey is FTWWBXRJXDUTNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-13(20)14-4-5-16(15(18)12-14)19-10-8-17(9-11-19)6-2-3-7-17/h4-5,12-13,20H,2-3,6-11H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol?
(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol has a molecular weight of 338.29 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol is sourced from PubChem (CID 78941137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).