2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride

C23H36ClNO4Si — CID 139768133

IUPAC2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCOc1cccc([Si](C)(C)CCCOc2ccc(CCC(N)(CO)CO)cc2)c1.Cl
InChIInChI=1S/C23H35NO4Si.ClH/c1-27-21-6-4-7-22(16-21)29(2,3)15-5-14-28-20-10-8-19(9-11-20)12-13-23(24,17-25)18-26;/h4,6-11,16,25-26H,5,12-15,17-18,24H2,1-3H3;1H
InChIKeyUZQQDMALRCUICQ-UHFFFAOYSA-N
MW454.08 g/mol
LogP3.12
Rot. Bonds12

About 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 139768133) has the molecular formula C23H36ClNO4Si and a molecular weight of 454.08 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID139768133
Molecular FormulaC23H36ClNO4Si
Molecular Weight454.08 g/mol
Exact Mass453.21
IUPAC Name2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCOc1cccc([Si](C)(C)CCCOc2ccc(CCC(N)(CO)CO)cc2)c1.Cl
InChIInChI=1S/C23H35NO4Si.ClH/c1-27-21-6-4-7-22(16-21)29(2,3)15-5-14-28-20-10-8-19(9-11-20)12-13-23(24,17-25)18-26;/h4,6-11,16,25-26H,5,12-15,17-18,24H2,1-3H3;1H
InChIKeyUZQQDMALRCUICQ-UHFFFAOYSA-N
XLogP3.12
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.08
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[benzyl(dimethyl)silyl]butoxy]phenyl]ethyl]propane-1,3-diol
CID 139768141
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
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 46205130
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate
CID 139768269
diethyl 2-amino-2-[2-[4-[3-[methyl(diphenyl)silyl]propoxy]phenyl]ethyl]propanedioate
CID 139768392
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
CID 86606737
2-amino-2-[2-[4-[3-(1-phenylsilolan-1-yl)propoxy]phenyl]ethyl]propane-1,3-diol
CID 139768131

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 139768133) is 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride is COc1cccc([Si](C)(C)CCCOc2ccc(CCC(N)(CO)CO)cc2)c1.Cl.
What is the InChIKey of 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is UZQQDMALRCUICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4Si.ClH/c1-27-21-6-4-7-22(16-21)29(2,3)15-5-14-28-20-10-8-19(9-11-20)12-13-23(24,17-25)18-26;/h4,6-11,16,25-26H,5,12-15,17-18,24H2,1-3H3;1H.
What are the key properties of 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 454.08 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[3-[(3-methoxyphenyl)-dimethylsilyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 139768133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).