N'-(oxan-4-yl)methanediamine

C6H14N2O — CID 115225482

IUPACN'-(oxan-4-yl)methanediamine
SMILESNCNC1CCOCC1
InChIInChI=1S/C6H14N2O/c7-5-8-6-1-3-9-4-2-6/h6,8H,1-5,7H2
InChIKeyFETQBNQZSNAJJW-UHFFFAOYSA-N
MW130.19 g/mol
LogP-0.33
Rot. Bonds2

About N'-(oxan-4-yl)methanediamine

N'-(oxan-4-yl)methanediamine (PubChem CID 115225482) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is N'-(oxan-4-yl)methanediamine.

Molecular Properties

Compound NameN'-(oxan-4-yl)methanediamine
PubChem CID115225482
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC NameN'-(oxan-4-yl)methanediamine
SMILESNCNC1CCOCC1
InChIInChI=1S/C6H14N2O/c7-5-8-6-1-3-9-4-2-6/h6,8H,1-5,7H2
InChIKeyFETQBNQZSNAJJW-UHFFFAOYSA-N
XLogP-0.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(oxan-4-yl)methanediamine?
The IUPAC name of N'-(oxan-4-yl)methanediamine (CID 115225482) is N'-(oxan-4-yl)methanediamine.
What is the SMILES notation for N'-(oxan-4-yl)methanediamine?
The canonical SMILES for N'-(oxan-4-yl)methanediamine is NCNC1CCOCC1.
What is the InChIKey of N'-(oxan-4-yl)methanediamine?
The InChIKey is FETQBNQZSNAJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c7-5-8-6-1-3-9-4-2-6/h6,8H,1-5,7H2.
What are the key properties of N'-(oxan-4-yl)methanediamine?
N'-(oxan-4-yl)methanediamine has a molecular weight of 130.19 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxan-4-yl)methanediamine is sourced from PubChem (CID 115225482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).