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

C15H29NO2 — CID 64865661

IUPAC7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(C)CCOCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C15H29NO2/c1-11(2)5-8-17-10-7-16-13-12-6-9-18-14(12)15(13,3)4/h11-14,16H,5-10H2,1-4H3
InChIKeyVBIBFYZZNGKNBE-UHFFFAOYSA-N
MW255.40 g/mol
LogP2.45
Rot. Bonds7

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

7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64865661) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64865661
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(C)CCOCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C15H29NO2/c1-11(2)5-8-17-10-7-16-13-12-6-9-18-14(12)15(13,3)4/h11-14,16H,5-10H2,1-4H3
InChIKeyVBIBFYZZNGKNBE-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64865661) is 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC(C)CCOCCNC1C2CCOC2C1(C)C.
What is the InChIKey of 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is VBIBFYZZNGKNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-11(2)5-8-17-10-7-16-13-12-6-9-18-14(12)15(13,3)4/h11-14,16H,5-10H2,1-4H3.
What are the key properties of 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 255.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[2-(3-methylbutoxy)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64865661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).