3-dodecyl-2H-pyran-2-amine

C17H31NO — CID 152632374

IUPAC3-dodecyl-2H-pyran-2-amine
SMILESCCCCCCCCCCCCC1=CC=COC1N
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18/h12,14-15,17H,2-11,13,18H2,1H3
InChIKeyZDUNQQGOOSESFS-UHFFFAOYSA-N
MW265.44 g/mol
LogP5.05
Rot. Bonds11

About 3-dodecyl-2H-pyran-2-amine

3-dodecyl-2H-pyran-2-amine (PubChem CID 152632374) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-dodecyl-2H-pyran-2-amine.

Molecular Properties

Compound Name3-dodecyl-2H-pyran-2-amine
PubChem CID152632374
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name3-dodecyl-2H-pyran-2-amine
SMILESCCCCCCCCCCCCC1=CC=COC1N
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18/h12,14-15,17H,2-11,13,18H2,1H3
InChIKeyZDUNQQGOOSESFS-UHFFFAOYSA-N
XLogP5.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2H-pyran-2-amine?
The IUPAC name of 3-dodecyl-2H-pyran-2-amine (CID 152632374) is 3-dodecyl-2H-pyran-2-amine.
What is the SMILES notation for 3-dodecyl-2H-pyran-2-amine?
The canonical SMILES for 3-dodecyl-2H-pyran-2-amine is CCCCCCCCCCCCC1=CC=COC1N.
What is the InChIKey of 3-dodecyl-2H-pyran-2-amine?
The InChIKey is ZDUNQQGOOSESFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18/h12,14-15,17H,2-11,13,18H2,1H3.
What are the key properties of 3-dodecyl-2H-pyran-2-amine?
3-dodecyl-2H-pyran-2-amine has a molecular weight of 265.44 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2H-pyran-2-amine is sourced from PubChem (CID 152632374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).