(1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine

C19H29NO2Se — CID 11451863

IUPAC(1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine
SMILESC[C@H](c1ccccc1[Se][C@H]1CCCO[C@]12CCCCO2)N(C)C
InChIInChI=1S/C19H29NO2Se/c1-15(20(2)3)16-9-4-5-10-17(16)23-18-11-8-14-22-19(18)12-6-7-13-21-19/h4-5,9-10,15,18H,6-8,11-14H2,1-3H3/t15-,18+,19-/m1/s1
InChIKeySYBSBRGJSTYIDF-AYOQOUSVSA-N
MW382.41 g/mol
LogP3.13
Rot. Bonds4

About (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine

(1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine (PubChem CID 11451863) has the molecular formula C19H29NO2Se and a molecular weight of 382.41 g/mol. Its IUPAC name is (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine
PubChem CID11451863
Molecular FormulaC19H29NO2Se
Molecular Weight382.41 g/mol
Exact Mass383.14
IUPAC Name(1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine
SMILESC[C@H](c1ccccc1[Se][C@H]1CCCO[C@]12CCCCO2)N(C)C
InChIInChI=1S/C19H29NO2Se/c1-15(20(2)3)16-9-4-5-10-17(16)23-18-11-8-14-22-19(18)12-6-7-13-21-19/h4-5,9-10,15,18H,6-8,11-14H2,1-3H3/t15-,18+,19-/m1/s1
InChIKeySYBSBRGJSTYIDF-AYOQOUSVSA-N
XLogP3.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine?
The IUPAC name of (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine (CID 11451863) is (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine?
The canonical SMILES for (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine is C[C@H](c1ccccc1[Se][C@H]1CCCO[C@]12CCCCO2)N(C)C.
What is the InChIKey of (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine?
The InChIKey is SYBSBRGJSTYIDF-AYOQOUSVSA-N. The full InChI is InChI=1S/C19H29NO2Se/c1-15(20(2)3)16-9-4-5-10-17(16)23-18-11-8-14-22-19(18)12-6-7-13-21-19/h4-5,9-10,15,18H,6-8,11-14H2,1-3H3/t15-,18+,19-/m1/s1.
What are the key properties of (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine?
(1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine has a molecular weight of 382.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[[(5S,6R)-1,7-dioxaspiro[5.5]undecan-5-yl]selanyl]phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 11451863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).