2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

C15H18N2O — CID 171960541

IUPAC2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2(O)CC3CCC(C2)N3)cc1
InChIInChI=1S/C15H18N2O/c16-8-7-11-1-3-12(4-2-11)15(18)9-13-5-6-14(10-15)17-13/h1-4,13-14,17-18H,5-7,9-10H2
InChIKeyYFZMQKZUMGDNMI-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.85
Rot. Bonds2

About 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (PubChem CID 171960541) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
PubChem CID171960541
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2(O)CC3CCC(C2)N3)cc1
InChIInChI=1S/C15H18N2O/c16-8-7-11-1-3-12(4-2-11)15(18)9-13-5-6-14(10-15)17-13/h1-4,13-14,17-18H,5-7,9-10H2
InChIKeyYFZMQKZUMGDNMI-UHFFFAOYSA-N
XLogP1.85
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (CID 171960541) is 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is N#CCc1ccc(C2(O)CC3CCC(C2)N3)cc1.
What is the InChIKey of 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The InChIKey is YFZMQKZUMGDNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c16-8-7-11-1-3-12(4-2-11)15(18)9-13-5-6-14(10-15)17-13/h1-4,13-14,17-18H,5-7,9-10H2.
What are the key properties of 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile has a molecular weight of 242.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171960541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).