2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine

C15H21N3 — CID 124918230

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine
SMILESCc1ccccc1N/C(N)=N/[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H21N3/c1-10-4-2-3-5-13(10)17-15(16)18-14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-9H2,1H3,(H3,16,17,18)/t11-,12-,14-/m0/s1
InChIKeyGBOCJNIKJDWPIB-OBJOEFQTSA-N
MW243.35 g/mol
LogP2.91
Rot. Bonds2

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine (PubChem CID 124918230) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine
PubChem CID124918230
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine
SMILESCc1ccccc1N/C(N)=N/[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H21N3/c1-10-4-2-3-5-13(10)17-15(16)18-14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-9H2,1H3,(H3,16,17,18)/t11-,12-,14-/m0/s1
InChIKeyGBOCJNIKJDWPIB-OBJOEFQTSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine (CID 124918230) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine is Cc1ccccc1N/C(N)=N/[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine?
The InChIKey is GBOCJNIKJDWPIB-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-4-2-3-5-13(10)17-15(16)18-14-9-11-6-7-12(14)8-11/h2-5,11-12,14H,6-9H2,1H3,(H3,16,17,18)/t11-,12-,14-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine has a molecular weight of 243.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine is sourced from PubChem (CID 124918230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).