N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine

C13H21NS — CID 107295473

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine
SMILESC1=CC2CC1CC2CNCC1CCSC1
InChIInChI=1S/C13H21NS/c1-2-12-5-10(1)6-13(12)8-14-7-11-3-4-15-9-11/h1-2,10-14H,3-9H2
InChIKeyLFSUVMCCRUQJIV-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.54
Rot. Bonds4

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine (PubChem CID 107295473) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine
PubChem CID107295473
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine
SMILESC1=CC2CC1CC2CNCC1CCSC1
InChIInChI=1S/C13H21NS/c1-2-12-5-10(1)6-13(12)8-14-7-11-3-4-15-9-11/h1-2,10-14H,3-9H2
InChIKeyLFSUVMCCRUQJIV-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 103745190
2-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)ethanamine
CID 57644202
2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine
CID 123952024
(Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine
CID 155052138
1-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1-methyl-1,2-thiazolidine
CID 171655585
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
CID 43225119
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43780144
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-methylsulfanylethanamine
CID 60669484
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
CID 60732598
N-(cyclohex-3-en-1-ylmethyl)thiolan-3-amine
CID 61951484
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981187
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981481

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine (CID 107295473) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine is C1=CC2CC1CC2CNCC1CCSC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine?
The InChIKey is LFSUVMCCRUQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-12-5-10(1)6-13(12)8-14-7-11-3-4-15-9-11/h1-2,10-14H,3-9H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(thiolan-3-yl)methanamine has a molecular weight of 223.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 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)-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).