N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine

C16H22N2O3 — CID 133377935

IUPACN-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC3(CCCCC3)C2)cc1
InChIInChI=1S/C16H22N2O3/c19-18(20)15-6-4-13(5-7-15)17-14-8-11-21-16(12-14)9-2-1-3-10-16/h4-7,14,17H,1-3,8-12H2
InChIKeyUVFHEWGLVYAZHY-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.89
Rot. Bonds3

About N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine

N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine (PubChem CID 133377935) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
PubChem CID133377935
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC3(CCCCC3)C2)cc1
InChIInChI=1S/C16H22N2O3/c19-18(20)15-6-4-13(5-7-15)17-14-8-11-21-16(12-14)9-2-1-3-10-16/h4-7,14,17H,1-3,8-12H2
InChIKeyUVFHEWGLVYAZHY-UHFFFAOYSA-N
XLogP3.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
N-(4-methylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898330
N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
N-(4-methylsulfonylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79898235
4-N,4-N-dimethyl-1-N-(6-oxaspiro[4.5]decan-9-yl)benzene-1,4-diamine
CID 79895626
3-chloro-5-nitro-N-(1-oxaspiro[5.5]undecan-4-yl)pyridin-2-amine
CID 133378045
6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
CID 133377952
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
CID 133377630
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
CID 133378040
ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate
CID 133377852

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine (CID 133377935) is N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine is O=[N+]([O-])c1ccc(NC2CCOC3(CCCCC3)C2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The InChIKey is UVFHEWGLVYAZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-18(20)15-6-4-13(5-7-15)17-14-8-11-21-16(12-14)9-2-1-3-10-16/h4-7,14,17H,1-3,8-12H2.
What are the key properties of N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine has a molecular weight of 290.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 133377935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).