(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine

C31H41ClN2OSi — CID 11409830

IUPAC(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H41ClN2OSi/c1-31(2,3)36(4,5)35-25-30(29(21-32)33-22-26-15-9-6-10-16-26)34(23-27-17-11-7-12-18-27)24-28-19-13-8-14-20-28/h6-20,30H,21-25H2,1-5H3/b33-29+/t30-/m0/s1
InChIKeyCVEANTFFRGHUPI-QBJWFPPQSA-N
MW521.22 g/mol
LogP7.96
Rot. Bonds12

About (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine

(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine (PubChem CID 11409830) has the molecular formula C31H41ClN2OSi and a molecular weight of 521.22 g/mol. Its IUPAC name is (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine.

Molecular Properties

Compound Name(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine
PubChem CID11409830
Molecular FormulaC31H41ClN2OSi
Molecular Weight521.22 g/mol
Exact Mass520.27
IUPAC Name(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H41ClN2OSi/c1-31(2,3)36(4,5)35-25-30(29(21-32)33-22-26-15-9-6-10-16-26)34(23-27-17-11-7-12-18-27)24-28-19-13-8-14-20-28/h6-20,30H,21-25H2,1-5H3/b33-29+/t30-/m0/s1
InChIKeyCVEANTFFRGHUPI-QBJWFPPQSA-N
XLogP7.96
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.22
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine
CID 23583353
(2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine
CID 10619963
(2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine
CID 10715468
(3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine
CID 10741425
(2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine
CID 11742732

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine?
The IUPAC name of (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine (CID 11409830) is (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine.
What is the SMILES notation for (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine?
The canonical SMILES for (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine is CC(C)(C)[Si](C)(C)OC[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine?
The InChIKey is CVEANTFFRGHUPI-QBJWFPPQSA-N. The full InChI is InChI=1S/C31H41ClN2OSi/c1-31(2,3)36(4,5)35-25-30(29(21-32)33-22-26-15-9-6-10-16-26)34(23-27-17-11-7-12-18-27)24-28-19-13-8-14-20-28/h6-20,30H,21-25H2,1-5H3/b33-29+/t30-/m0/s1.
What are the key properties of (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine?
(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine has a molecular weight of 521.22 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine is sourced from PubChem (CID 11409830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).