N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine

C13H23NS — CID 115685565

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCC1CC2C=CC1C2
InChIInChI=1S/C13H23NS/c1-10(15-2)5-6-14-9-13-8-11-3-4-12(13)7-11/h3-4,10-14H,5-9H2,1-2H3
InChIKeyCMIJGISKVZYVJC-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.93
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine (PubChem CID 115685565) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine
PubChem CID115685565
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCC1CC2C=CC1C2
InChIInChI=1S/C13H23NS/c1-10(15-2)5-6-14-9-13-8-11-3-4-12(13)7-11/h3-4,10-14H,5-9H2,1-2H3
InChIKeyCMIJGISKVZYVJC-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

{Bicyclo[2.2.1]hept-5-en-2-ylmethyl}(butyl)amine
CID 19753053
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(propyl)amine
CID 14921525
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 103745190
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106427071
S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate
CID 20649858
2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate
CID 20649859
N-methyl-1-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)methanamine
CID 20681098
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine
CID 43225176
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(2-methylpropyl)amine
CID 43225180
2-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)ethanamine
CID 57644202
(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,3-dimethylbutan-1-amine
CID 59084829
2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine
CID 123952024

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine (CID 115685565) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine is CSC(C)CCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine?
The InChIKey is CMIJGISKVZYVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-10(15-2)5-6-14-9-13-8-11-3-4-12(13)7-11/h3-4,10-14H,5-9H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine has a molecular weight of 225.40 g/mol, XLogP of 2.93, 6 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)-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115685565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).