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

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

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Related Compounds

2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 67511428
2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170570253
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176615827
5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129268436
(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176615901
3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 176615744
(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 170043061
2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 170569764
(1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane
CID 167181240
1-(4-tert-butylphenyl)-2-phenylaziridine
CID 24756001
1-(2-hydroxyethyl)-2-methylpyrrolidine-3,4-diol
CID 130143959

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).