3-(oxiran-2-ylmethyl)hexane-1,6-diamine

C9H20N2O — CID 22138593

IUPAC3-(oxiran-2-ylmethyl)hexane-1,6-diamine
SMILESNCCCC(CCN)CC1CO1
InChIInChI=1S/C9H20N2O/c10-4-1-2-8(3-5-11)6-9-7-12-9/h8-9H,1-7,10-11H2
InChIKeyGORMZHMEKGJRIS-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.48
Rot. Bonds7

About 3-(oxiran-2-ylmethyl)hexane-1,6-diamine

3-(oxiran-2-ylmethyl)hexane-1,6-diamine (PubChem CID 22138593) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethyl)hexane-1,6-diamine.

Molecular Properties

Compound Name3-(oxiran-2-ylmethyl)hexane-1,6-diamine
PubChem CID22138593
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-(oxiran-2-ylmethyl)hexane-1,6-diamine
SMILESNCCCC(CCN)CC1CO1
InChIInChI=1S/C9H20N2O/c10-4-1-2-8(3-5-11)6-9-7-12-9/h8-9H,1-7,10-11H2
InChIKeyGORMZHMEKGJRIS-UHFFFAOYSA-N
XLogP0.48
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethyl)hexane-1,6-diamine?
The IUPAC name of 3-(oxiran-2-ylmethyl)hexane-1,6-diamine (CID 22138593) is 3-(oxiran-2-ylmethyl)hexane-1,6-diamine.
What is the SMILES notation for 3-(oxiran-2-ylmethyl)hexane-1,6-diamine?
The canonical SMILES for 3-(oxiran-2-ylmethyl)hexane-1,6-diamine is NCCCC(CCN)CC1CO1.
What is the InChIKey of 3-(oxiran-2-ylmethyl)hexane-1,6-diamine?
The InChIKey is GORMZHMEKGJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c10-4-1-2-8(3-5-11)6-9-7-12-9/h8-9H,1-7,10-11H2.
What are the key properties of 3-(oxiran-2-ylmethyl)hexane-1,6-diamine?
3-(oxiran-2-ylmethyl)hexane-1,6-diamine has a molecular weight of 172.27 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethyl)hexane-1,6-diamine is sourced from PubChem (CID 22138593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).