(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine

C17H25NS — CID 129428935

IUPAC(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H25NS/c1-12(17-10-14-3-6-15(17)9-14)18-11-13-4-7-16(19-2)8-5-13/h4-5,7-8,12,14-15,17-18H,3,6,9-11H2,1-2H3/t12-,14+,15+,17-/m1/s1
InChIKeyZVSCOYDFMQLMDW-VWNJHIHFSA-N
MW275.46 g/mol
LogP4.32
Rot. Bonds5

About (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine

(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 129428935) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID129428935
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H25NS/c1-12(17-10-14-3-6-15(17)9-14)18-11-13-4-7-16(19-2)8-5-13/h4-5,7-8,12,14-15,17-18H,3,6,9-11H2,1-2H3/t12-,14+,15+,17-/m1/s1
InChIKeyZVSCOYDFMQLMDW-VWNJHIHFSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine with MolForge

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Related Compounds

(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine
CID 98074301
1-(2-bicyclo[2.2.1]heptanyl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 115685934
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 79710529
4-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-2,6-dibromophenol
CID 103602736
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43312604
1-(2-bicyclo[2.2.1]heptanyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66398378
(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine
CID 129428903
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43178335
1-(2-bicyclo[2.2.1]heptanyl)-N-(2-phenylethyl)ethanamine
CID 43178312
1-(2-bicyclo[2.2.1]heptanyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 43081550

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 129428935) is (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CSc1ccc(CN[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is ZVSCOYDFMQLMDW-VWNJHIHFSA-N. The full InChI is InChI=1S/C17H25NS/c1-12(17-10-14-3-6-15(17)9-14)18-11-13-4-7-16(19-2)8-5-13/h4-5,7-8,12,14-15,17-18H,3,6,9-11H2,1-2H3/t12-,14+,15+,17-/m1/s1.
What are the key properties of (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 275.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 129428935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).