N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine

C17H23NS — CID 14921526

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine
SMILESCCCN(CC1CC2C=CC1C2)Sc1ccccc1
InChIInChI=1S/C17H23NS/c1-2-10-18(19-17-6-4-3-5-7-17)13-16-12-14-8-9-15(16)11-14/h3-9,14-16H,2,10-13H2,1H3
InChIKeyLAOZYHZKMBNJBV-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.62
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine (PubChem CID 14921526) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine
PubChem CID14921526
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine
SMILESCCCN(CC1CC2C=CC1C2)Sc1ccccc1
InChIInChI=1S/C17H23NS/c1-2-10-18(19-17-6-4-3-5-7-17)13-16-12-14-8-9-15(16)11-14/h3-9,14-16H,2,10-13H2,1H3
InChIKeyLAOZYHZKMBNJBV-UHFFFAOYSA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine (CID 14921526) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine is CCCN(CC1CC2C=CC1C2)Sc1ccccc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine?
The InChIKey is LAOZYHZKMBNJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-2-10-18(19-17-6-4-3-5-7-17)13-16-12-14-8-9-15(16)11-14/h3-9,14-16H,2,10-13H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine has a molecular weight of 273.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylpropan-1-amine is sourced from PubChem (CID 14921526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).