2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C16H23ClN2O — CID 170570253

IUPAC2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCC(C)c1ccc(N2C[C@@H]3C[C@H]2CN3CCO)cc1Cl
InChIInChI=1S/C16H23ClN2O/c1-11(2)15-4-3-12(8-16(15)17)19-10-13-7-14(19)9-18(13)5-6-20/h3-4,8,11,13-14,20H,5-7,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyFOEDUWINZOMHGQ-KBPBESRZSA-N
MW294.83 g/mol
LogP2.72
Rot. Bonds4

About 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 170570253) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID170570253
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCC(C)c1ccc(N2C[C@@H]3C[C@H]2CN3CCO)cc1Cl
InChIInChI=1S/C16H23ClN2O/c1-11(2)15-4-3-12(8-16(15)17)19-10-13-7-14(19)9-18(13)5-6-20/h3-4,8,11,13-14,20H,5-7,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyFOEDUWINZOMHGQ-KBPBESRZSA-N
XLogP2.72
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.72
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-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 170570253) is 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is CC(C)c1ccc(N2C[C@@H]3C[C@H]2CN3CCO)cc1Cl.
What is the InChIKey of 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is FOEDUWINZOMHGQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-11(2)15-4-3-12(8-16(15)17)19-10-13-7-14(19)9-18(13)5-6-20/h3-4,8,11,13-14,20H,5-7,9-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 294.83 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-(3-chloro-4-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 170570253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).