9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

C22H32BrNO3 — CID 67996011

IUPAC9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC1(C)COC2(CCC(O)(CCNC3(c4ccc(Br)cc4)CC3)CC2)OC1
InChIInChI=1S/C22H32BrNO3/c1-19(2)15-26-22(27-16-19)11-7-20(25,8-12-22)13-14-24-21(9-10-21)17-3-5-18(23)6-4-17/h3-6,24-25H,7-16H2,1-2H3
InChIKeySCQHURACYFWPGA-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.49
Rot. Bonds5

About 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (PubChem CID 67996011) has the molecular formula C22H32BrNO3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
PubChem CID67996011
Molecular FormulaC22H32BrNO3
Molecular Weight438.41 g/mol
Exact Mass437.16
IUPAC Name9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC1(C)COC2(CCC(O)(CCNC3(c4ccc(Br)cc4)CC3)CC2)OC1
InChIInChI=1S/C22H32BrNO3/c1-19(2)15-26-22(27-16-19)11-7-20(25,8-12-22)13-14-24-21(9-10-21)17-3-5-18(23)6-4-17/h3-6,24-25H,7-16H2,1-2H3
InChIKeySCQHURACYFWPGA-UHFFFAOYSA-N
XLogP4.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (CID 67996011) is 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is CC1(C)COC2(CCC(O)(CCNC3(c4ccc(Br)cc4)CC3)CC2)OC1.
What is the InChIKey of 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is SCQHURACYFWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO3/c1-19(2)15-26-22(27-16-19)11-7-20(25,8-12-22)13-14-24-21(9-10-21)17-3-5-18(23)6-4-17/h3-6,24-25H,7-16H2,1-2H3.
What are the key properties of 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 438.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[1-(4-bromophenyl)cyclopropyl]amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 67996011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).