4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol

C23H33Cl2NO2Si — CID 66976278

IUPAC4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC(O)C(CNCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H33Cl2NO2Si/c1-23(2,3)29(4,5)28-16-22(27)19(18-11-12-20(24)21(25)13-18)15-26-14-17-9-7-6-8-10-17/h6-13,19,22,26-27H,14-16H2,1-5H3
InChIKeyRCLSMSYOLDSYAE-UHFFFAOYSA-N
MW454.51 g/mol
LogP6.25
Rot. Bonds9

About 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol

4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol (PubChem CID 66976278) has the molecular formula C23H33Cl2NO2Si and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol.

Molecular Properties

Compound Name4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol
PubChem CID66976278
Molecular FormulaC23H33Cl2NO2Si
Molecular Weight454.51 g/mol
Exact Mass453.17
IUPAC Name4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC(O)C(CNCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H33Cl2NO2Si/c1-23(2,3)29(4,5)28-16-22(27)19(18-11-12-20(24)21(25)13-18)15-26-14-17-9-7-6-8-10-17/h6-13,19,22,26-27H,14-16H2,1-5H3
InChIKeyRCLSMSYOLDSYAE-UHFFFAOYSA-N
XLogP6.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-1-(3,4-dichlorophenyl)ethanol
CID 70463218
4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile
CID 66975505
(2R)-N-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoropentan-1-amine
CID 71761913
tert-butyl-[(2R,3S)-3-deuterio-2-methyl-3-phenylpropoxy]-dimethylsilane
CID 177106743
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
CID 131850472
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol;hydrochloride
CID 2978837
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
N-benzyl-5-[tert-butyl(dimethyl)silyl]oxypentan-1-amine
CID 11709316
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol?
The IUPAC name of 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol (CID 66976278) is 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol.
What is the SMILES notation for 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol?
The canonical SMILES for 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol is CC(C)(C)[Si](C)(C)OCC(O)C(CNCc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol?
The InChIKey is RCLSMSYOLDSYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2NO2Si/c1-23(2,3)29(4,5)28-16-22(27)19(18-11-12-20(24)21(25)13-18)15-26-14-17-9-7-6-8-10-17/h6-13,19,22,26-27H,14-16H2,1-5H3.
What are the key properties of 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol?
4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol has a molecular weight of 454.51 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-dichlorophenyl)butan-2-ol is sourced from PubChem (CID 66976278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).