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

C24H36ClNOSi — CID 11742732

IUPAC(2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H](CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H36ClNOSi/c1-24(2,3)28(4,5)27-17-16-23(18-25)26(19-21-12-8-6-9-13-21)20-22-14-10-7-11-15-22/h6-15,23H,16-20H2,1-5H3/t23-/m0/s1
InChIKeyALAYFHKFUQPHBH-QHCPKHFHSA-N
MW418.10 g/mol
LogP6.71
Rot. Bonds10

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

(2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine (PubChem CID 11742732) has the molecular formula C24H36ClNOSi and a molecular weight of 418.10 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine
PubChem CID11742732
Molecular FormulaC24H36ClNOSi
Molecular Weight418.10 g/mol
Exact Mass417.23
IUPAC Name(2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H](CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H36ClNOSi/c1-24(2,3)28(4,5)27-17-16-23(18-25)26(19-21-12-8-6-9-13-21)20-22-14-10-7-11-15-22/h6-15,23H,16-20H2,1-5H3/t23-/m0/s1
InChIKeyALAYFHKFUQPHBH-QHCPKHFHSA-N
XLogP6.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.10
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one
CID 10960999
(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine
CID 11409830
(2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
CID 23583352
(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
N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-N-ethylpropan-1-amine
CID 44220650
(R)-N,N-dibenzyl-5-((tert-butyldimethylsilyl)oxy)-4-methylpentan-1-amine
CID 92136037
(S)-N,N-dibenzyl-5-((tert-butyldimethylsilyl)oxy)-4-methylpentan-1-amine
CID 92136054
(R)-N,N-dibenzyl-4-((tert-butyldimethylsilyl)oxy)-3-methylbutan-1-amine
CID 92136055
(2S)-N,N-dibenzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethylbutan-1-amine
CID 101897800
[(2R,4R,6S)-1-benzyl-2-ethenyl-6-[(E)-2-phenylethenyl]piperidin-4-yl]oxy-tert-butyl-dimethylsilane
CID 102324961
N,N-dibenzyl-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-2-amine
CID 135024512
(2S)-N,N-dibenzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-chloropropan-1-amine
CID 101031220

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine?
The IUPAC name of (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine (CID 11742732) is (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine.
What is the SMILES notation for (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine?
The canonical SMILES for (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine is CC(C)(C)[Si](C)(C)OCC[C@@H](CCl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine?
The InChIKey is ALAYFHKFUQPHBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H36ClNOSi/c1-24(2,3)28(4,5)27-17-16-23(18-25)26(19-21-12-8-6-9-13-21)20-22-14-10-7-11-15-22/h6-15,23H,16-20H2,1-5H3/t23-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine?
(2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine has a molecular weight of 418.10 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-4-[tert-butyl(dimethyl)silyl]oxy-1-chlorobutan-2-amine is sourced from PubChem (CID 11742732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).