N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine

C17H29N — CID 146388923

IUPACN-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine
SMILESC=CC1C(C(=C)NCCCCCCC)C2CC12C
InChIInChI=1S/C17H29N/c1-5-7-8-9-10-11-18-13(3)16-14(6-2)17(4)12-15(16)17/h6,14-16,18H,2-3,5,7-12H2,1,4H3
InChIKeyJARRIPYFRSQWFJ-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.52
Rot. Bonds9

About N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine

N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine (PubChem CID 146388923) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine.

Molecular Properties

Compound NameN-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine
PubChem CID146388923
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC NameN-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine
SMILESC=CC1C(C(=C)NCCCCCCC)C2CC12C
InChIInChI=1S/C17H29N/c1-5-7-8-9-10-11-18-13(3)16-14(6-2)17(4)12-15(16)17/h6,14-16,18H,2-3,5,7-12H2,1,4H3
InChIKeyJARRIPYFRSQWFJ-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine?
The IUPAC name of N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine (CID 146388923) is N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine.
What is the SMILES notation for N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine?
The canonical SMILES for N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine is C=CC1C(C(=C)NCCCCCCC)C2CC12C.
What is the InChIKey of N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine?
The InChIKey is JARRIPYFRSQWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-5-7-8-9-10-11-18-13(3)16-14(6-2)17(4)12-15(16)17/h6,14-16,18H,2-3,5,7-12H2,1,4H3.
What are the key properties of N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine?
N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethenyl-4-methyl-2-bicyclo[2.1.0]pentanyl)ethenyl]heptan-1-amine is sourced from PubChem (CID 146388923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).