4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile

C16H20N2O — CID 102896695

IUPAC4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C16H20N2O/c17-11-13-3-5-14(6-4-13)18-12-15-7-10-16(19-15)8-1-2-9-16/h3-6,15,18H,1-2,7-10,12H2
InChIKeyCNSKHYAOBOCTDS-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.46
Rot. Bonds3

About 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile

4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile (PubChem CID 102896695) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
PubChem CID102896695
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C16H20N2O/c17-11-13-3-5-14(6-4-13)18-12-15-7-10-16(19-15)8-1-2-9-16/h3-6,15,18H,1-2,7-10,12H2
InChIKeyCNSKHYAOBOCTDS-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-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
4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896607
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896673
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897283
4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107573556
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896680
4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897684
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896586
3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107583161
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)indole-5-carbonitrile
CID 107920440

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile (CID 102896695) is 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCC3(CCCC3)O2)cc1.
What is the InChIKey of 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The InChIKey is CNSKHYAOBOCTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c17-11-13-3-5-14(6-4-13)18-12-15-7-10-16(19-15)8-1-2-9-16/h3-6,15,18H,1-2,7-10,12H2.
What are the key properties of 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
4-(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 4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102896695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).