N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine

C13H25NS — CID 104694116

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCC1CC2CCC1C2
InChIInChI=1S/C13H25NS/c1-3-13(9-15-2)14-8-12-7-10-4-5-11(12)6-10/h10-14H,3-9H2,1-2H3
InChIKeyIHHQHGVHSDCNTL-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.15
Rot. Bonds6

About N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine

N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine (PubChem CID 104694116) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine
PubChem CID104694116
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCC1CC2CCC1C2
InChIInChI=1S/C13H25NS/c1-3-13(9-15-2)14-8-12-7-10-4-5-11(12)6-10/h10-14H,3-9H2,1-2H3
InChIKeyIHHQHGVHSDCNTL-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylhexan-2-amine
CID 79552439
(1R)-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-cyclohexylethanamine
CID 81385495
3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol
CID 104694028
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 79555022
N-(2-bicyclo[2.2.1]heptanylmethyl)octan-2-amine
CID 55232030
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82938569
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
1-(2-bicyclo[2.2.1]heptanyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
CID 79562229
1-(2-bicyclo[2.2.1]heptanylmethylamino)pentan-3-ol
CID 104694066
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfinylpropan-2-amine
CID 104694131
1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105167964
2-(2-bicyclo[2.2.1]heptanylmethylamino)-N'-hydroxypropanimidamide
CID 77027648

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine (CID 104694116) is N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine is CCC(CSC)NCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine?
The InChIKey is IHHQHGVHSDCNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-13(9-15-2)14-8-12-7-10-4-5-11(12)6-10/h10-14H,3-9H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine has a molecular weight of 227.42 g/mol, XLogP of 3.15, 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]heptanylmethyl)-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 104694116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).