1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine

C17H23NO2S — CID 75379874

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine
SMILESCc1cc(CNCC2CC3C=CC2C3)ccc1S(C)(=O)=O
InChIInChI=1S/C17H23NO2S/c1-12-7-14(4-6-17(12)21(2,19)20)10-18-11-16-9-13-3-5-15(16)8-13/h3-7,13,15-16,18H,8-11H2,1-2H3
InChIKeyDFQUYIKWEHHACT-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.70
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine (PubChem CID 75379874) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine
PubChem CID75379874
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine
SMILESCc1cc(CNCC2CC3C=CC2C3)ccc1S(C)(=O)=O
InChIInChI=1S/C17H23NO2S/c1-12-7-14(4-6-17(12)21(2,19)20)10-18-11-16-9-13-3-5-15(16)8-13/h3-7,13,15-16,18H,8-11H2,1-2H3
InChIKeyDFQUYIKWEHHACT-UHFFFAOYSA-N
XLogP2.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine (CID 75379874) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine is Cc1cc(CNCC2CC3C=CC2C3)ccc1S(C)(=O)=O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine?
The InChIKey is DFQUYIKWEHHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-7-14(4-6-17(12)21(2,19)20)10-18-11-16-9-13-3-5-15(16)8-13/h3-7,13,15-16,18H,8-11H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine has a molecular weight of 305.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methyl-4-methylsulfonylphenyl)methyl]methanamine is sourced from PubChem (CID 75379874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).