(1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol

C38H60Cl2N2O2Si2 — CID 158252679

IUPAC(1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol
SMILESCC(C)[Si](C#C[C@@H](N)[C@@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C.CC(C)[Si](C#C[C@H](N)[C@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C
InChIInChI=1S/2C19H30ClNOSi/c2*1-13(2)23(14(3)4,15(5)6)12-11-18(21)19(22)16-7-9-17(20)10-8-16/h2*7-10,13-15,18-19,22H,21H2,1-6H3/t2*18-,19+/m10/s1
InChIKeyGGXFMPHZDDQWJZ-DDYVOGIASA-N
MW703.99 g/mol
LogP9.84
Rot. Bonds10

About (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol

(1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol (PubChem CID 158252679) has the molecular formula C38H60Cl2N2O2Si2 and a molecular weight of 703.99 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol
PubChem CID158252679
Molecular FormulaC38H60Cl2N2O2Si2
Molecular Weight703.99 g/mol
Exact Mass702.36
IUPAC Name(1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol
SMILESCC(C)[Si](C#C[C@@H](N)[C@@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C.CC(C)[Si](C#C[C@H](N)[C@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C
InChIInChI=1S/2C19H30ClNOSi/c2*1-13(2)23(14(3)4,15(5)6)12-11-18(21)19(22)16-7-9-17(20)10-8-16/h2*7-10,13-15,18-19,22H,21H2,1-6H3/t2*18-,19+/m10/s1
InChIKeyGGXFMPHZDDQWJZ-DDYVOGIASA-N
XLogP9.84
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.99
LogP ≤ 59.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol with MolForge

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Related Compounds

(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine
CID 154049382
2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide
CID 154137130
2-amino-1-(4-chlorophenyl)-3-methylbutan-1-ol
CID 73115423
(2R)-1-(4-chlorophenyl)propane-1,2-diol
CID 132594901
[4-(4-chlorophenyl)-3-methylidenepent-1-ynyl]-tri(propan-2-yl)silane
CID 102235448
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(1S,2R)-2-amino-1-(4-propan-2-ylphenyl)propan-1-ol
CID 28743945
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
1-(4-chlorophenyl)-2-(methylamino)propan-1-ol
CID 58497080
(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
CID 122579159
(1S)-2,2-dichloro-1-(4-chlorophenyl)ethanol
CID 129405029

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
The IUPAC name of (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol (CID 158252679) is (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol.
What is the SMILES notation for (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
The canonical SMILES for (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol is CC(C)[Si](C#C[C@@H](N)[C@@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C.CC(C)[Si](C#C[C@H](N)[C@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C.
What is the InChIKey of (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
The InChIKey is GGXFMPHZDDQWJZ-DDYVOGIASA-N. The full InChI is InChI=1S/2C19H30ClNOSi/c2*1-13(2)23(14(3)4,15(5)6)12-11-18(21)19(22)16-7-9-17(20)10-8-16/h2*7-10,13-15,18-19,22H,21H2,1-6H3/t2*18-,19+/m10/s1.
What are the key properties of (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol?
(1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol has a molecular weight of 703.99 g/mol, XLogP of 9.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol is sourced from PubChem (CID 158252679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).