6-pentadecoxyhexane-2,3-diamine

C21H46N2O — CID 54114272

IUPAC6-pentadecoxyhexane-2,3-diamine
SMILESCCCCCCCCCCCCCCCOCCCC(N)C(C)N
InChIInChI=1S/C21H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-19-16-17-21(23)20(2)22/h20-21H,3-19,22-23H2,1-2H3
InChIKeyNJGHFMFYOAUOPB-UHFFFAOYSA-N
MW342.61 g/mol
LogP5.55
Rot. Bonds19

About 6-pentadecoxyhexane-2,3-diamine

6-pentadecoxyhexane-2,3-diamine (PubChem CID 54114272) has the molecular formula C21H46N2O and a molecular weight of 342.61 g/mol. Its IUPAC name is 6-pentadecoxyhexane-2,3-diamine.

Molecular Properties

Compound Name6-pentadecoxyhexane-2,3-diamine
PubChem CID54114272
Molecular FormulaC21H46N2O
Molecular Weight342.61 g/mol
Exact Mass342.36
IUPAC Name6-pentadecoxyhexane-2,3-diamine
SMILESCCCCCCCCCCCCCCCOCCCC(N)C(C)N
InChIInChI=1S/C21H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-19-16-17-21(23)20(2)22/h20-21H,3-19,22-23H2,1-2H3
InChIKeyNJGHFMFYOAUOPB-UHFFFAOYSA-N
XLogP5.55
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-pentadecoxyhexane-2,3-diamine?
The IUPAC name of 6-pentadecoxyhexane-2,3-diamine (CID 54114272) is 6-pentadecoxyhexane-2,3-diamine.
What is the SMILES notation for 6-pentadecoxyhexane-2,3-diamine?
The canonical SMILES for 6-pentadecoxyhexane-2,3-diamine is CCCCCCCCCCCCCCCOCCCC(N)C(C)N.
What is the InChIKey of 6-pentadecoxyhexane-2,3-diamine?
The InChIKey is NJGHFMFYOAUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-19-16-17-21(23)20(2)22/h20-21H,3-19,22-23H2,1-2H3.
What are the key properties of 6-pentadecoxyhexane-2,3-diamine?
6-pentadecoxyhexane-2,3-diamine has a molecular weight of 342.61 g/mol, XLogP of 5.55, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentadecoxyhexane-2,3-diamine is sourced from PubChem (CID 54114272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).