2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile

C16H20N2O — CID 102896673

IUPAC2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H20N2O/c17-11-13-5-1-2-6-15(13)18-12-14-7-10-16(19-14)8-3-4-9-16/h1-2,5-6,14,18H,3-4,7-10,12H2
InChIKeyOCNYFOMEHAKFNX-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.46
Rot. Bonds3

About 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile

2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile (PubChem CID 102896673) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
PubChem CID102896673
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H20N2O/c17-11-13-5-1-2-6-15(13)18-12-14-7-10-16(19-14)8-3-4-9-16/h1-2,5-6,14,18H,3-4,7-10,12H2
InChIKeyOCNYFOMEHAKFNX-UHFFFAOYSA-N
XLogP3.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896577
4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896695
2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
CID 102847090
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102897644
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896790
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 107606565
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766
2-fluoro-5-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897506
2-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 78916182

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile (CID 102896673) is 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile is N#Cc1ccccc1NCC1CCC2(CCCC2)O1.
What is the InChIKey of 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The InChIKey is OCNYFOMEHAKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c17-11-13-5-1-2-6-15(13)18-12-14-7-10-16(19-14)8-3-4-9-16/h1-2,5-6,14,18H,3-4,7-10,12H2.
What are the key properties of 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102896673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).