trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine

C18H33NOSSi — CID 172848204

IUPACtrans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
SMILESCc1ccsc1CN[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33NOSSi/c1-14-11-12-21-17(14)13-19-15-9-7-8-10-16(15)20-22(5,6)18(2,3)4/h11-12,15-16,19H,7-10,13H2,1-6H3/t15-,16-/m0/s1
InChIKeyXSEKTFLCNXNLAY-HOTGVXAUSA-N
MW339.62 g/mol
LogP5.48
Rot. Bonds5

About trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine

trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine (PubChem CID 172848204) has the molecular formula C18H33NOSSi and a molecular weight of 339.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
PubChem CID172848204
Molecular FormulaC18H33NOSSi
Molecular Weight339.62 g/mol
Exact Mass339.21
IUPAC Nametrans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
SMILESCc1ccsc1CN[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33NOSSi/c1-14-11-12-21-17(14)13-19-15-9-7-8-10-16(15)20-22(5,6)18(2,3)4/h11-12,15-16,19H,7-10,13H2,1-6H3/t15-,16-/m0/s1
InChIKeyXSEKTFLCNXNLAY-HOTGVXAUSA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine (CID 172848204) is trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine is Cc1ccsc1CN[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine?
The InChIKey is XSEKTFLCNXNLAY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H33NOSSi/c1-14-11-12-21-17(14)13-19-15-9-7-8-10-16(15)20-22(5,6)18(2,3)4/h11-12,15-16,19H,7-10,13H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine?
trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine has a molecular weight of 339.62 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 172848204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).