N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine

C12H21NO — CID 79179256

IUPACN,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine
SMILESCNC(C=C(C)C)C1CC2CCC1O2
InChIInChI=1S/C12H21NO/c1-8(2)6-11(13-3)10-7-9-4-5-12(10)14-9/h6,9-13H,4-5,7H2,1-3H3
InChIKeySWNANSPRGONBGJ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.11
Rot. Bonds3

About N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine

N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine (PubChem CID 79179256) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine
PubChem CID79179256
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine
SMILESCNC(C=C(C)C)C1CC2CCC1O2
InChIInChI=1S/C12H21NO/c1-8(2)6-11(13-3)10-7-9-4-5-12(10)14-9/h6,9-13H,4-5,7H2,1-3H3
InChIKeySWNANSPRGONBGJ-UHFFFAOYSA-N
XLogP2.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
The IUPAC name of N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine (CID 79179256) is N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine.
What is the SMILES notation for N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
The canonical SMILES for N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine is CNC(C=C(C)C)C1CC2CCC1O2.
What is the InChIKey of N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
The InChIKey is SWNANSPRGONBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8(2)6-11(13-3)10-7-9-4-5-12(10)14-9/h6,9-13H,4-5,7H2,1-3H3.
What are the key properties of N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 79179256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).