2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol

C24H37NO3Si — CID 139768141

IUPAC2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol
SMILESC[Si](C)(CCCCOc1ccc(CCC(N)(CO)CO)cc1)Cc1ccccc1
InChIInChI=1S/C24H37NO3Si/c1-29(2,18-22-8-4-3-5-9-22)17-7-6-16-28-23-12-10-21(11-13-23)14-15-24(25,19-26)20-27/h3-5,8-13,26-27H,6-7,14-20,25H2,1-2H3
InChIKeyNVUABVDHHPQLBX-UHFFFAOYSA-N
MW415.65 g/mol
LogP3.95
Rot. Bonds13

About 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol (PubChem CID 139768141) has the molecular formula C24H37NO3Si and a molecular weight of 415.65 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol
PubChem CID139768141
Molecular FormulaC24H37NO3Si
Molecular Weight415.65 g/mol
Exact Mass415.25
IUPAC Name2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol
SMILESC[Si](C)(CCCCOc1ccc(CCC(N)(CO)CO)cc1)Cc1ccccc1
InChIInChI=1S/C24H37NO3Si/c1-29(2,18-22-8-4-3-5-9-22)17-7-6-16-28-23-12-10-21(11-13-23)14-15-24(25,19-26)20-27/h3-5,8-13,26-27H,6-7,14-20,25H2,1-2H3
InChIKeyNVUABVDHHPQLBX-UHFFFAOYSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-[4-[3-[benzyl(dimethyl)silyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 139768331
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 139768133
2-amino-2-[2-[4-[3-(1-phenylsilolan-1-yl)propoxy]phenyl]ethyl]propane-1,3-diol
CID 139768131
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 53234284
2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 67606292
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol (CID 139768141) is 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol is C[Si](C)(CCCCOc1ccc(CCC(N)(CO)CO)cc1)Cc1ccccc1.
What is the InChIKey of 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol?
The InChIKey is NVUABVDHHPQLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3Si/c1-29(2,18-22-8-4-3-5-9-22)17-7-6-16-28-23-12-10-21(11-13-23)14-15-24(25,19-26)20-27/h3-5,8-13,26-27H,6-7,14-20,25H2,1-2H3.
What are the key properties of 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol has a molecular weight of 415.65 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 139768141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).