N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine

C17H24N2O4 — CID 133377605

IUPACN-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESCCOc1cc(NC2CCOC3(CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-2-22-16-11-13(5-6-15(16)19(20)21)18-14-7-10-23-17(12-14)8-3-4-9-17/h5-6,11,14,18H,2-4,7-10,12H2,1H3
InChIKeyDNWWJSAVAOKEDK-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.90
Rot. Bonds5

About N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine

N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine (PubChem CID 133377605) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
PubChem CID133377605
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC NameN-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESCCOc1cc(NC2CCOC3(CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-2-22-16-11-13(5-6-15(16)19(20)21)18-14-7-10-23-17(12-14)8-3-4-9-17/h5-6,11,14,18H,2-4,7-10,12H2,1H3
InChIKeyDNWWJSAVAOKEDK-UHFFFAOYSA-N
XLogP3.90
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate
CID 133377852
methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
CID 133377630
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
CID 79870902
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
CID 64667397
N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898004
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine
CID 106749518

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
The IUPAC name of N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine (CID 133377605) is N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine is CCOc1cc(NC2CCOC3(CCCC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
The InChIKey is DNWWJSAVAOKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-22-16-11-13(5-6-15(16)19(20)21)18-14-7-10-23-17(12-14)8-3-4-9-17/h5-6,11,14,18H,2-4,7-10,12H2,1H3.
What are the key properties of N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine has a molecular weight of 320.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 133377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).