N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine

C13H28N2 — CID 102913562

IUPACN-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCCC1CNC1)C(C)C
InChIInChI=1S/C13H28N2/c1-10(2)13(11(3)4)9-14-6-5-12-7-15-8-12/h10-15H,5-9H2,1-4H3
InChIKeyDOEGJANIOALPJR-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.11
Rot. Bonds7

About N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine

N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine (PubChem CID 102913562) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
PubChem CID102913562
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC NameN-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCCC1CNC1)C(C)C
InChIInChI=1S/C13H28N2/c1-10(2)13(11(3)4)9-14-6-5-12-7-15-8-12/h10-15H,5-9H2,1-4H3
InChIKeyDOEGJANIOALPJR-UHFFFAOYSA-N
XLogP2.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.11
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]-3-methyl-2-propan-2-ylbutan-1-amine?
The IUPAC name of N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine (CID 102913562) is N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine is CC(C)C(CNCCC1CNC1)C(C)C.
What is the InChIKey of N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The InChIKey is DOEGJANIOALPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-10(2)13(11(3)4)9-14-6-5-12-7-15-8-12/h10-15H,5-9H2,1-4H3.
What are the key properties of N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine?
N-[2-(azetidin-3-yl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine has a molecular weight of 212.38 g/mol, XLogP of 2.11, 7 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]-3-methyl-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102913562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).