N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine

C13H23NO — CID 61170864

IUPACN-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCCCOCCNC1CC2CC=CC21
InChIInChI=1S/C13H23NO/c1-2-3-8-15-9-7-14-13-10-11-5-4-6-12(11)13/h4,6,11-14H,2-3,5,7-10H2,1H3
InChIKeySZUVCMVWYIDKEO-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.36
Rot. Bonds7

About N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 61170864) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID61170864
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCCCOCCNC1CC2CC=CC21
InChIInChI=1S/C13H23NO/c1-2-3-8-15-9-7-14-13-10-11-5-4-6-12(11)13/h4,6,11-14H,2-3,5,7-10H2,1H3
InChIKeySZUVCMVWYIDKEO-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 61170864) is N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine is CCCCOCCNC1CC2CC=CC21.
What is the InChIKey of N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is SZUVCMVWYIDKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-2-3-8-15-9-7-14-13-10-11-5-4-6-12(11)13/h4,6,11-14H,2-3,5,7-10H2,1H3.
What are the key properties of N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 209.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 61170864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).