N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine

C13H28N2 — CID 107816007

IUPACN-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNCCC1CNC1
InChIInChI=1S/C13H28N2/c1-3-5-6-12(4-2)9-14-8-7-13-10-15-11-13/h12-15H,3-11H2,1-2H3
InChIKeyMDSITMIKLJRXIY-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.40
Rot. Bonds9

About N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine

N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine (PubChem CID 107816007) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine
PubChem CID107816007
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC NameN-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNCCC1CNC1
InChIInChI=1S/C13H28N2/c1-3-5-6-12(4-2)9-14-8-7-13-10-15-11-13/h12-15H,3-11H2,1-2H3
InChIKeyMDSITMIKLJRXIY-UHFFFAOYSA-N
XLogP2.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine?
The IUPAC name of N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine (CID 107816007) is N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine.
What is the SMILES notation for N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine?
The canonical SMILES for N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine is CCCCC(CC)CNCCC1CNC1.
What is the InChIKey of N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine?
The InChIKey is MDSITMIKLJRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-3-5-6-12(4-2)9-14-8-7-13-10-15-11-13/h12-15H,3-11H2,1-2H3.
What are the key properties of N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine?
N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine has a molecular weight of 212.38 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)ethyl]-2-ethylhexan-1-amine is sourced from PubChem (CID 107816007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).