(1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine

C26H39NOSi — CID 22885654

IUPAC(1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCC[C@@H](NCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H39NOSi/c1-26(2,3)29(4,5)28-20-23-17-12-18-24(25(23)22-15-10-7-11-16-22)27-19-21-13-8-6-9-14-21/h6-11,13-16,23-25,27H,12,17-20H2,1-5H3/t23-,24+,25-/m0/s1
InChIKeyZZGMCBOGNWKEBX-GVAUOCQISA-N
MW409.69 g/mol
LogP6.75
Rot. Bonds7

About (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine

(1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine (PubChem CID 22885654) has the molecular formula C26H39NOSi and a molecular weight of 409.69 g/mol. Its IUPAC name is (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine
PubChem CID22885654
Molecular FormulaC26H39NOSi
Molecular Weight409.69 g/mol
Exact Mass409.28
IUPAC Name(1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCC[C@@H](NCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H39NOSi/c1-26(2,3)29(4,5)28-20-23-17-12-18-24(25(23)22-15-10-7-11-16-22)27-19-21-13-8-6-9-14-21/h6-11,13-16,23-25,27H,12,17-20H2,1-5H3/t23-,24+,25-/m0/s1
InChIKeyZZGMCBOGNWKEBX-GVAUOCQISA-N
XLogP6.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.69
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine?
The IUPAC name of (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine (CID 22885654) is (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine.
What is the SMILES notation for (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine?
The canonical SMILES for (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine is CC(C)(C)[Si](C)(C)OC[C@@H]1CCC[C@@H](NCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine?
The InChIKey is ZZGMCBOGNWKEBX-GVAUOCQISA-N. The full InChI is InChI=1S/C26H39NOSi/c1-26(2,3)29(4,5)28-20-23-17-12-18-24(25(23)22-15-10-7-11-16-22)27-19-21-13-8-6-9-14-21/h6-11,13-16,23-25,27H,12,17-20H2,1-5H3/t23-,24+,25-/m0/s1.
What are the key properties of (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine?
(1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine has a molecular weight of 409.69 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine is sourced from PubChem (CID 22885654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).