9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

C25H35NO3 — CID 123394733

IUPAC9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCCN(CCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1cccc2ccccc12
InChIInChI=1S/C25H35NO3/c1-4-26(22-11-7-9-20-8-5-6-10-21(20)22)17-16-24(27)12-14-25(15-13-24)28-18-23(2,3)19-29-25/h5-11,27H,4,12-19H2,1-3H3
InChIKeyBHTSTCDJPQAEQJ-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.13
Rot. Bonds5

About 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (PubChem CID 123394733) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
PubChem CID123394733
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCCN(CCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1cccc2ccccc12
InChIInChI=1S/C25H35NO3/c1-4-26(22-11-7-9-20-8-5-6-10-21(20)22)17-16-24(27)12-14-25(15-13-24)28-18-23(2,3)19-29-25/h5-11,27H,4,12-19H2,1-3H3
InChIKeyBHTSTCDJPQAEQJ-UHFFFAOYSA-N
XLogP5.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (CID 123394733) is 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is CCN(CCC1(O)CCC2(CC1)OCC(C)(C)CO2)c1cccc2ccccc12.
What is the InChIKey of 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is BHTSTCDJPQAEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-4-26(22-11-7-9-20-8-5-6-10-21(20)22)17-16-24(27)12-14-25(15-13-24)28-18-23(2,3)19-29-25/h5-11,27H,4,12-19H2,1-3H3.
What are the key properties of 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 397.56 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[ethyl(naphthalen-1-yl)amino]ethyl]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 123394733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).