(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine

C45H57NO4Si2 — CID 140800503

IUPAC(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine
SMILESCOc1ccc(CN[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(OC)c1
InChIInChI=1S/C45H57NO4Si2/c1-44(2,3)51(39-21-13-9-14-22-39,40-23-15-10-16-24-40)49-32-31-37(46-34-36-29-30-38(47-7)33-43(36)48-8)35-50-52(45(4,5)6,41-25-17-11-18-26-41)42-27-19-12-20-28-42/h9-30,33,37,46H,31-32,34-35H2,1-8H3/t37-/m0/s1
InChIKeyUDHUGIFOWBLMCR-QNGWXLTQSA-N
MW732.13 g/mol
LogP7.71
Rot. Bonds16

About (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine

(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine (PubChem CID 140800503) has the molecular formula C45H57NO4Si2 and a molecular weight of 732.13 g/mol. Its IUPAC name is (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine
PubChem CID140800503
Molecular FormulaC45H57NO4Si2
Molecular Weight732.13 g/mol
Exact Mass731.38
IUPAC Name(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine
SMILESCOc1ccc(CN[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(OC)c1
InChIInChI=1S/C45H57NO4Si2/c1-44(2,3)51(39-21-13-9-14-22-39,40-23-15-10-16-24-40)49-32-31-37(46-34-36-29-30-38(47-7)33-43(36)48-8)35-50-52(45(4,5)6,41-25-17-11-18-26-41)42-27-19-12-20-28-42/h9-30,33,37,46H,31-32,34-35H2,1-8H3/t37-/m0/s1
InChIKeyUDHUGIFOWBLMCR-QNGWXLTQSA-N
XLogP7.71
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.13
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156110
(3R)-3-[(2,4-dimethoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449960
3-[(2,4-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104666985
6-[tert-butyl(diphenyl)silyl]oxy-5-(3-methylbutylamino)hexan-1-ol
CID 123627737
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
[(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate
CID 5461248
3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646215
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052931
[4-(bromomethyl)-2-methoxyphenyl]methoxy-tert-butyl-diphenylsilane
CID 171654224
1-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43400133

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine (CID 140800503) is (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine is COc1ccc(CN[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(OC)c1.
What is the InChIKey of (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine?
The InChIKey is UDHUGIFOWBLMCR-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H57NO4Si2/c1-44(2,3)51(39-21-13-9-14-22-39,40-23-15-10-16-24-40)49-32-31-37(46-34-36-29-30-38(47-7)33-43(36)48-8)35-50-52(45(4,5)6,41-25-17-11-18-26-41)42-27-19-12-20-28-42/h9-30,33,37,46H,31-32,34-35H2,1-8H3/t37-/m0/s1.
What are the key properties of (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine?
(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine has a molecular weight of 732.13 g/mol, XLogP of 7.71, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 140800503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).