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

C12H21NO — CID 43223014

IUPACN-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCOCCCNC1CC2CC=CC21
InChIInChI=1S/C12H21NO/c1-2-14-8-4-7-13-12-9-10-5-3-6-11(10)12/h3,6,10-13H,2,4-5,7-9H2,1H3
InChIKeyNVNVOXBBIPIJJB-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.97
Rot. Bonds6

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

N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 43223014) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID43223014
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCOCCCNC1CC2CC=CC21
InChIInChI=1S/C12H21NO/c1-2-14-8-4-7-13-12-9-10-5-3-6-11(10)12/h3,6,10-13H,2,4-5,7-9H2,1H3
InChIKeyNVNVOXBBIPIJJB-UHFFFAOYSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.97
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-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 43223014) is N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine is CCOCCCNC1CC2CC=CC21.
What is the InChIKey of N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is NVNVOXBBIPIJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-14-8-4-7-13-12-9-10-5-3-6-11(10)12/h3,6,10-13H,2,4-5,7-9H2,1H3.
What are the key properties of N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 195.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 43223014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).