1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine

C15H25N3 — CID 122097289

IUPAC1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H25N3/c16-15(18-10-11-2-1-3-11)17-7-6-14-9-12-4-5-13(14)8-12/h4-5,11-14H,1-3,6-10H2,(H3,16,17,18)/t12-,13+,14?/m1/s1
InChIKeyNVBZVELKORNJLZ-AMIUJLCOSA-N
MW247.39 g/mol
LogP2.29
Rot. Bonds5

About 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine

1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine (PubChem CID 122097289) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine
PubChem CID122097289
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine
SMILESN/C(=N\CC1CCC1)NCCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H25N3/c16-15(18-10-11-2-1-3-11)17-7-6-14-9-12-4-5-13(14)8-12/h4-5,11-14H,1-3,6-10H2,(H3,16,17,18)/t12-,13+,14?/m1/s1
InChIKeyNVBZVELKORNJLZ-AMIUJLCOSA-N
XLogP2.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine?
The IUPAC name of 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine (CID 122097289) is 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine?
The canonical SMILES for 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine is N/C(=N\CC1CCC1)NCCC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine?
The InChIKey is NVBZVELKORNJLZ-AMIUJLCOSA-N. The full InChI is InChI=1S/C15H25N3/c16-15(18-10-11-2-1-3-11)17-7-6-14-9-12-4-5-13(14)8-12/h4-5,11-14H,1-3,6-10H2,(H3,16,17,18)/t12-,13+,14?/m1/s1.
What are the key properties of 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine?
1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine has a molecular weight of 247.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 122097289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).