8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol

C18H26BrNO3 — CID 77394110

IUPAC8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESCC(NCCC1(O)CCC2(CC1)OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO3/c1-14(15-2-4-16(19)5-3-15)20-11-10-17(21)6-8-18(9-7-17)22-12-13-23-18/h2-5,14,20-21H,6-13H2,1H3
InChIKeyUHGICEFNKOLNSA-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.54
Rot. Bonds5

About 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol

8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol (PubChem CID 77394110) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol
PubChem CID77394110
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Name8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESCC(NCCC1(O)CCC2(CC1)OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO3/c1-14(15-2-4-16(19)5-3-15)20-11-10-17(21)6-8-18(9-7-17)22-12-13-23-18/h2-5,14,20-21H,6-13H2,1H3
InChIKeyUHGICEFNKOLNSA-UHFFFAOYSA-N
XLogP3.54
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol (CID 77394110) is 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol is CC(NCCC1(O)CCC2(CC1)OCCO2)c1ccc(Br)cc1.
What is the InChIKey of 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The InChIKey is UHGICEFNKOLNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3/c1-14(15-2-4-16(19)5-3-15)20-11-10-17(21)6-8-18(9-7-17)22-12-13-23-18/h2-5,14,20-21H,6-13H2,1H3.
What are the key properties of 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol?
8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol has a molecular weight of 384.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(4-bromophenyl)ethylamino]ethyl]-1,4-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 77394110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).