decan-1-amine;decane-1,1-diamine;formic acid

C21H49N3O2 — CID 175555484

IUPACdecan-1-amine;decane-1,1-diamine;formic acid
SMILESCCCCCCCCCC(N)N.CCCCCCCCCCN.O=CO
InChIInChI=1S/C10H24N2.C10H23N.CH2O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8-9-10-11;2-1-3/h10H,2-9,11-12H2,1H3;2-11H2,1H3;1H,(H,2,3)
InChIKeyRJPFCJJJVOHGGV-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.16
Rot. Bonds16

About decan-1-amine;decane-1,1-diamine;formic acid

decan-1-amine;decane-1,1-diamine;formic acid (PubChem CID 175555484) has the molecular formula C21H49N3O2 and a molecular weight of 375.64 g/mol. Its IUPAC name is decan-1-amine;decane-1,1-diamine;formic acid.

Molecular Properties

Compound Namedecan-1-amine;decane-1,1-diamine;formic acid
PubChem CID175555484
Molecular FormulaC21H49N3O2
Molecular Weight375.64 g/mol
Exact Mass375.38
IUPAC Namedecan-1-amine;decane-1,1-diamine;formic acid
SMILESCCCCCCCCCC(N)N.CCCCCCCCCCN.O=CO
InChIInChI=1S/C10H24N2.C10H23N.CH2O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8-9-10-11;2-1-3/h10H,2-9,11-12H2,1H3;2-11H2,1H3;1H,(H,2,3)
InChIKeyRJPFCJJJVOHGGV-UHFFFAOYSA-N
XLogP5.16
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

heptane-1,1-diamine;octane-1,8-diamine
CID 87723894
formic acid;heptan-1-amine
CID 144828464
decan-1-amine;formic acid
CID 157494086
hexatriacontane-1,1-diamine
CID 21495844
hexacosane-1,1-diamine
CID 137375175
octadecane-1,5-diamine
CID 154229011
nonadecane-1,13-diamine
CID 102135569
undecane-1,6-diamine
CID 18419788
tetradecane-1,1-diamine;dihydrochloride
CID 21115936
hexane-1,1-diamine;hydrobromide
CID 141245501
1-aminooctacosan-11-ol
CID 172994921
dodecan-1-amine;dodecan-2-amine
CID 88815564

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;decane-1,1-diamine;formic acid?
The IUPAC name of decan-1-amine;decane-1,1-diamine;formic acid (CID 175555484) is decan-1-amine;decane-1,1-diamine;formic acid.
What is the SMILES notation for decan-1-amine;decane-1,1-diamine;formic acid?
The canonical SMILES for decan-1-amine;decane-1,1-diamine;formic acid is CCCCCCCCCC(N)N.CCCCCCCCCCN.O=CO.
What is the InChIKey of decan-1-amine;decane-1,1-diamine;formic acid?
The InChIKey is RJPFCJJJVOHGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2.C10H23N.CH2O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8-9-10-11;2-1-3/h10H,2-9,11-12H2,1H3;2-11H2,1H3;1H,(H,2,3).
What are the key properties of decan-1-amine;decane-1,1-diamine;formic acid?
decan-1-amine;decane-1,1-diamine;formic acid has a molecular weight of 375.64 g/mol, XLogP of 5.16, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;decane-1,1-diamine;formic acid is sourced from PubChem (CID 175555484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).