2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C17H26N2O — CID 176615752

IUPAC2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CN3CCO)cc1
InChIInChI=1S/C17H26N2O/c1-17(2,3)13-4-6-14(7-5-13)19-12-15-10-16(19)11-18(15)8-9-20/h4-7,15-16,20H,8-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyZIEGKVCOUCYGKX-HOTGVXAUSA-N
MW274.41 g/mol
LogP2.24
Rot. Bonds3

About 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 176615752) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID176615752
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CN3CCO)cc1
InChIInChI=1S/C17H26N2O/c1-17(2,3)13-4-6-14(7-5-13)19-12-15-10-16(19)11-18(15)8-9-20/h4-7,15-16,20H,8-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyZIEGKVCOUCYGKX-HOTGVXAUSA-N
XLogP2.24
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 176615752) is 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is CC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CN3CCO)cc1.
What is the InChIKey of 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is ZIEGKVCOUCYGKX-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)13-4-6-14(7-5-13)19-12-15-10-16(19)11-18(15)8-9-20/h4-7,15-16,20H,8-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 274.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 176615752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).