N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C13H23NO2 — CID 64863488

IUPACN-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESC=COCCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C13H23NO2/c1-4-15-8-5-7-14-11-10-6-9-16-12(10)13(11,2)3/h4,10-12,14H,1,5-9H2,2-3H3
InChIKeyMCFFHNFYZQSJMQ-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.94
Rot. Bonds6

About N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863488) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863488
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESC=COCCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C13H23NO2/c1-4-15-8-5-7-14-11-10-6-9-16-12(10)13(11,2)3/h4,10-12,14H,1,5-9H2,2-3H3
InChIKeyMCFFHNFYZQSJMQ-UHFFFAOYSA-N
XLogP1.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863488) is N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is C=COCCCNC1C2CCOC2C1(C)C.
What is the InChIKey of N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is MCFFHNFYZQSJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-15-8-5-7-14-11-10-6-9-16-12(10)13(11,2)3/h4,10-12,14H,1,5-9H2,2-3H3.
What are the key properties of N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 225.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenoxypropyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).