4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine

C18H30N2OSi — CID 59226510

IUPAC4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine
SMILESC[C@H]1CC(c2ccncc2N)=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H30N2OSi/c1-13-9-14(16-7-8-20-12-17(16)19)11-15(10-13)21-22(5,6)18(2,3)4/h7-8,11-13,15H,9-10,19H2,1-6H3/t13-,15-/m0/s1
InChIKeyAYYHHMWVRWWAGC-ZFWWWQNUSA-N
MW318.54 g/mol
LogP4.87
Rot. Bonds3

About 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine

4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine (PubChem CID 59226510) has the molecular formula C18H30N2OSi and a molecular weight of 318.54 g/mol. Its IUPAC name is 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine
PubChem CID59226510
Molecular FormulaC18H30N2OSi
Molecular Weight318.54 g/mol
Exact Mass318.21
IUPAC Name4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine
SMILESC[C@H]1CC(c2ccncc2N)=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H30N2OSi/c1-13-9-14(16-7-8-20-12-17(16)19)11-15(10-13)21-22(5,6)18(2,3)4/h7-8,11-13,15H,9-10,19H2,1-6H3/t13-,15-/m0/s1
InChIKeyAYYHHMWVRWWAGC-ZFWWWQNUSA-N
XLogP4.87
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.54
LogP ≤ 54.87
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 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine?
The IUPAC name of 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine (CID 59226510) is 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine.
What is the SMILES notation for 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine?
The canonical SMILES for 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine is C[C@H]1CC(c2ccncc2N)=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine?
The InChIKey is AYYHHMWVRWWAGC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H30N2OSi/c1-13-9-14(16-7-8-20-12-17(16)19)11-15(10-13)21-22(5,6)18(2,3)4/h7-8,11-13,15H,9-10,19H2,1-6H3/t13-,15-/m0/s1.
What are the key properties of 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine?
4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine has a molecular weight of 318.54 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexen-1-yl]pyridin-3-amine is sourced from PubChem (CID 59226510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).