1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine

C17H22ClN — CID 81353460

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccc(Cl)cc1)C1CC2C=CC1C2
InChIInChI=1S/C17H22ClN/c1-11(14-5-7-16(18)8-6-14)19-12(2)17-10-13-3-4-15(17)9-13/h3-8,11-13,15,17,19H,9-10H2,1-2H3/t11-,12?,13?,15?,17?/m0/s1
InChIKeyIKQABFZMPZCZEC-ZTYUUUQVSA-N
MW275.82 g/mol
LogP4.59
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine (PubChem CID 81353460) has the molecular formula C17H22ClN and a molecular weight of 275.82 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine
PubChem CID81353460
Molecular FormulaC17H22ClN
Molecular Weight275.82 g/mol
Exact Mass275.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccc(Cl)cc1)C1CC2C=CC1C2
InChIInChI=1S/C17H22ClN/c1-11(14-5-7-16(18)8-6-14)19-12(2)17-10-13-3-4-15(17)9-13/h3-8,11-13,15,17,19H,9-10H2,1-2H3/t11-,12?,13?,15?,17?/m0/s1
InChIKeyIKQABFZMPZCZEC-ZTYUUUQVSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine (CID 81353460) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine is CC(N[C@@H](C)c1ccc(Cl)cc1)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine?
The InChIKey is IKQABFZMPZCZEC-ZTYUUUQVSA-N. The full InChI is InChI=1S/C17H22ClN/c1-11(14-5-7-16(18)8-6-14)19-12(2)17-10-13-3-4-15(17)9-13/h3-8,11-13,15,17,19H,9-10H2,1-2H3/t11-,12?,13?,15?,17?/m0/s1.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine has a molecular weight of 275.82 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]ethanamine is sourced from PubChem (CID 81353460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).