ethane;nitrobenzene;oxan-2-ylmethanamine

C14H24N2O3 — CID 164858144

IUPACethane;nitrobenzene;oxan-2-ylmethanamine
SMILESCC.NCC1CCCCO1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C6H13NO.C2H6/c8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-8-6;1-2/h1-5H;6H,1-5,7H2;1-2H3
InChIKeyATCUWAOFVLNKLW-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.14
Rot. Bonds2

About ethane;nitrobenzene;oxan-2-ylmethanamine

ethane;nitrobenzene;oxan-2-ylmethanamine (PubChem CID 164858144) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethane;nitrobenzene;oxan-2-ylmethanamine.

Molecular Properties

Compound Nameethane;nitrobenzene;oxan-2-ylmethanamine
PubChem CID164858144
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nameethane;nitrobenzene;oxan-2-ylmethanamine
SMILESCC.NCC1CCCCO1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C6H13NO.C2H6/c8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-8-6;1-2/h1-5H;6H,1-5,7H2;1-2H3
InChIKeyATCUWAOFVLNKLW-UHFFFAOYSA-N
XLogP3.14
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of ethane;nitrobenzene;oxan-2-ylmethanamine?
The IUPAC name of ethane;nitrobenzene;oxan-2-ylmethanamine (CID 164858144) is ethane;nitrobenzene;oxan-2-ylmethanamine.
What is the SMILES notation for ethane;nitrobenzene;oxan-2-ylmethanamine?
The canonical SMILES for ethane;nitrobenzene;oxan-2-ylmethanamine is CC.NCC1CCCCO1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of ethane;nitrobenzene;oxan-2-ylmethanamine?
The InChIKey is ATCUWAOFVLNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C6H13NO.C2H6/c8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-8-6;1-2/h1-5H;6H,1-5,7H2;1-2H3.
What are the key properties of ethane;nitrobenzene;oxan-2-ylmethanamine?
ethane;nitrobenzene;oxan-2-ylmethanamine has a molecular weight of 268.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;nitrobenzene;oxan-2-ylmethanamine is sourced from PubChem (CID 164858144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).