[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium

C16H22N+ — CID 11920515

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH2+]C[C@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H21N/c1-12-2-4-13(5-3-12)10-17-11-16-9-14-6-7-15(16)8-14/h2-7,14-17H,8-11H2,1H3/p+1/t14-,15+,16-/m1/s1
InChIKeyBQAZIASDICQKEG-OWCLPIDISA-O
MW228.36 g/mol
LogP2.27
Rot. Bonds4

About [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium (PubChem CID 11920515) has the molecular formula C16H22N+ and a molecular weight of 228.36 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium
PubChem CID11920515
Molecular FormulaC16H22N+
Molecular Weight228.36 g/mol
Exact Mass228.17
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH2+]C[C@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H21N/c1-12-2-4-13(5-3-12)10-17-11-16-9-14-6-7-15(16)8-14/h2-7,14-17H,8-11H2,1H3/p+1/t14-,15+,16-/m1/s1
InChIKeyBQAZIASDICQKEG-OWCLPIDISA-O
XLogP2.27
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium (CID 11920515) is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[NH2+]C[C@H]2C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is BQAZIASDICQKEG-OWCLPIDISA-O. The full InChI is InChI=1S/C16H21N/c1-12-2-4-13(5-3-12)10-17-11-16-9-14-6-7-15(16)8-14/h2-7,14-17H,8-11H2,1H3/p+1/t14-,15+,16-/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium?
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 228.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 11920515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).