1,8-diaminooctan-2-yl formate

C9H20N2O2 — CID 174479369

IUPAC1,8-diaminooctan-2-yl formate
SMILESNCCCCCCC(CN)OC=O
InChIInChI=1S/C9H20N2O2/c10-6-4-2-1-3-5-9(7-11)13-8-12/h8-9H,1-7,10-11H2
InChIKeyUQXZOPPRAVJRKR-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.40
Rot. Bonds9

About 1,8-diaminooctan-2-yl formate

1,8-diaminooctan-2-yl formate (PubChem CID 174479369) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,8-diaminooctan-2-yl formate.

Molecular Properties

Compound Name1,8-diaminooctan-2-yl formate
PubChem CID174479369
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name1,8-diaminooctan-2-yl formate
SMILESNCCCCCCC(CN)OC=O
InChIInChI=1S/C9H20N2O2/c10-6-4-2-1-3-5-9(7-11)13-8-12/h8-9H,1-7,10-11H2
InChIKeyUQXZOPPRAVJRKR-UHFFFAOYSA-N
XLogP0.40
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-diaminooctan-2-yl formate?
The IUPAC name of 1,8-diaminooctan-2-yl formate (CID 174479369) is 1,8-diaminooctan-2-yl formate.
What is the SMILES notation for 1,8-diaminooctan-2-yl formate?
The canonical SMILES for 1,8-diaminooctan-2-yl formate is NCCCCCCC(CN)OC=O.
What is the InChIKey of 1,8-diaminooctan-2-yl formate?
The InChIKey is UQXZOPPRAVJRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c10-6-4-2-1-3-5-9(7-11)13-8-12/h8-9H,1-7,10-11H2.
What are the key properties of 1,8-diaminooctan-2-yl formate?
1,8-diaminooctan-2-yl formate has a molecular weight of 188.27 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diaminooctan-2-yl formate is sourced from PubChem (CID 174479369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).