3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile

C15H18N2O2 — CID 79905194

IUPAC3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC3(CCC3)C2)c(N)c1
InChIInChI=1S/C15H18N2O2/c16-10-11-2-3-14(13(17)8-11)19-12-4-7-18-15(9-12)5-1-6-15/h2-3,8,12H,1,4-7,9,17H2
InChIKeyGAPDLPAMYQVUAH-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.62
Rot. Bonds2

About 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile

3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile (PubChem CID 79905194) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile
PubChem CID79905194
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC3(CCC3)C2)c(N)c1
InChIInChI=1S/C15H18N2O2/c16-10-11-2-3-14(13(17)8-11)19-12-4-7-18-15(9-12)5-1-6-15/h2-3,8,12H,1,4-7,9,17H2
InChIKeyGAPDLPAMYQVUAH-UHFFFAOYSA-N
XLogP2.62
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
CID 79898675
5-methoxy-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79898658
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904771
2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904915
methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate
CID 106955854
2,5-difluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79905124
4-methoxy-2-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 102702521
3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
CID 79905653
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
4-N,4-N-dimethyl-2-(6-oxaspiro[4.5]decan-9-yloxy)benzene-1,4-diamine
CID 79898940

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile?
The IUPAC name of 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile (CID 79905194) is 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile?
The canonical SMILES for 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile is N#Cc1ccc(OC2CCOC3(CCC3)C2)c(N)c1.
What is the InChIKey of 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile?
The InChIKey is GAPDLPAMYQVUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-10-11-2-3-14(13(17)8-11)19-12-4-7-18-15(9-12)5-1-6-15/h2-3,8,12H,1,4-7,9,17H2.
What are the key properties of 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile?
3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile is sourced from PubChem (CID 79905194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).