(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine

C23H35ClN2OSi — CID 134850861

IUPAC(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine
SMILESC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N(C)CCc1ccc(Cl)nc1
InChIInChI=1S/C23H35ClN2OSi/c1-18(26(5)16-15-19-13-14-21(24)25-17-19)22(20-11-9-8-10-12-20)27-28(6,7)23(2,3)4/h8-14,17-18,22H,15-16H2,1-7H3/t18-,22-/m1/s1
InChIKeyIAEQROJYYHDCHH-XMSQKQJNSA-N
MW419.09 g/mol
LogP6.36
Rot. Bonds8

About (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine

(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine (PubChem CID 134850861) has the molecular formula C23H35ClN2OSi and a molecular weight of 419.09 g/mol. Its IUPAC name is (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine
PubChem CID134850861
Molecular FormulaC23H35ClN2OSi
Molecular Weight419.09 g/mol
Exact Mass418.22
IUPAC Name(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine
SMILESC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N(C)CCc1ccc(Cl)nc1
InChIInChI=1S/C23H35ClN2OSi/c1-18(26(5)16-15-19-13-14-21(24)25-17-19)22(20-11-9-8-10-12-20)27-28(6,7)23(2,3)4/h8-14,17-18,22H,15-16H2,1-7H3/t18-,22-/m1/s1
InChIKeyIAEQROJYYHDCHH-XMSQKQJNSA-N
XLogP6.36
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.09
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine?
The IUPAC name of (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine (CID 134850861) is (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine.
What is the SMILES notation for (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine?
The canonical SMILES for (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine is C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N(C)CCc1ccc(Cl)nc1.
What is the InChIKey of (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine?
The InChIKey is IAEQROJYYHDCHH-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H35ClN2OSi/c1-18(26(5)16-15-19-13-14-21(24)25-17-19)22(20-11-9-8-10-12-20)27-28(6,7)23(2,3)4/h8-14,17-18,22H,15-16H2,1-7H3/t18-,22-/m1/s1.
What are the key properties of (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine?
(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine has a molecular weight of 419.09 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[2-(6-chloro-3-pyridinyl)ethyl]-N-methyl-1-phenylpropan-2-amine is sourced from PubChem (CID 134850861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).