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

C17H21NS — CID 73117000

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine
SMILESC=CCN(CC1CC2C=CC1C2)Sc1ccccc1
InChIInChI=1S/C17H21NS/c1-2-10-18(19-17-6-4-3-5-7-17)13-16-12-14-8-9-15(16)11-14/h2-9,14-16H,1,10-13H2
InChIKeyFEKGAMPYECRMFB-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.39
Rot. Bonds6

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine (PubChem CID 73117000) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine
PubChem CID73117000
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine
SMILESC=CCN(CC1CC2C=CC1C2)Sc1ccccc1
InChIInChI=1S/C17H21NS/c1-2-10-18(19-17-6-4-3-5-7-17)13-16-12-14-8-9-15(16)11-14/h2-9,14-16H,1,10-13H2
InChIKeyFEKGAMPYECRMFB-UHFFFAOYSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.39
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'}

Analyze N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine (CID 73117000) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine is C=CCN(CC1CC2C=CC1C2)Sc1ccccc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine?
The InChIKey is FEKGAMPYECRMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-2-10-18(19-17-6-4-3-5-7-17)13-16-12-14-8-9-15(16)11-14/h2-9,14-16H,1,10-13H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine has a molecular weight of 271.43 g/mol, XLogP of 4.39, 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-phenylsulfanylprop-2-en-1-amine is sourced from PubChem (CID 73117000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).