(2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol

C21H36ClNO2Si — CID 23583352

IUPAC(2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
SMILESC/C(=C\CN(Cc1ccccc1)[C@@H](CO)CO[Si](C)(C)C(C)(C)C)CCl
InChIInChI=1S/C21H36ClNO2Si/c1-18(14-22)12-13-23(15-19-10-8-7-9-11-19)20(16-24)17-25-26(5,6)21(2,3)4/h7-12,20,24H,13-17H2,1-6H3/b18-12+/t20-/m0/s1
InChIKeyQJIHRFLQHRGVSJ-YWFITGJYSA-N
MW398.06 g/mol
LogP5.06
Rot. Bonds10

About (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol

(2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol (PubChem CID 23583352) has the molecular formula C21H36ClNO2Si and a molecular weight of 398.06 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
PubChem CID23583352
Molecular FormulaC21H36ClNO2Si
Molecular Weight398.06 g/mol
Exact Mass397.22
IUPAC Name(2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
SMILESC/C(=C\CN(Cc1ccccc1)[C@@H](CO)CO[Si](C)(C)C(C)(C)C)CCl
InChIInChI=1S/C21H36ClNO2Si/c1-18(14-22)12-13-23(15-19-10-8-7-9-11-19)20(16-24)17-25-26(5,6)21(2,3)4/h7-12,20,24H,13-17H2,1-6H3/b18-12+/t20-/m0/s1
InChIKeyQJIHRFLQHRGVSJ-YWFITGJYSA-N
XLogP5.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.06
LogP ≤ 55.06
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Propanol, 2-(N-benzyl-N-(2-hydroxyethyl)amino)-, hydrochloride
CID 3057201
(3S,4S)-4-[benzyl(trimethylsilylmethyl)amino]-1-trimethylsilylpent-1-yn-3-ol
CID 134930871
Benzyldimethyl(3-(triethoxysilyl)propyl)ammonium chloride
CID 3020617
2-[Benzyl(2-hydroxyethyl)amino]propan-1-ol
CID 3057202
(2R,3R)-2-(benzylamino)-3-{[tert-butyl(dimethyl)silyl]oxy}butan-1-ol
CID 10733702
(2S)-2-(benzylamino)-3-{[tert-butyl(dimethyl)silyl]oxy}propan-1-ol
CID 11770896
(2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol
CID 15236756
1-Benzyl-5-((tert-butyldimethylsilyl)oxy)piperidin-3-ol
CID 23529639
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propan-1-ol
CID 11047291
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propan-1-ol
CID 11101089
2-[benzyl-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]amino]ethanol
CID 11425909
(S)-5-((Tert-butyldimethylsilyl)oxy)-2-(dibenzylamino)pentan-1-OL
CID 15420140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
The IUPAC name of (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol (CID 23583352) is (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol.
What is the SMILES notation for (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
The canonical SMILES for (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol is C/C(=C\CN(Cc1ccccc1)[C@@H](CO)CO[Si](C)(C)C(C)(C)C)CCl.
What is the InChIKey of (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
The InChIKey is QJIHRFLQHRGVSJ-YWFITGJYSA-N. The full InChI is InChI=1S/C21H36ClNO2Si/c1-18(14-22)12-13-23(15-19-10-8-7-9-11-19)20(16-24)17-25-26(5,6)21(2,3)4/h7-12,20,24H,13-17H2,1-6H3/b18-12+/t20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol?
(2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol has a molecular weight of 398.06 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol is sourced from PubChem (CID 23583352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).