(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine

C21H34ClNO2Si — CID 154049382

IUPAC(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine
SMILESCOCO[C@H](c1ccc(Cl)cc1)[C@@H](N)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H34ClNO2Si/c1-15(2)26(16(3)4,17(5)6)13-12-20(23)21(25-14-24-7)18-8-10-19(22)11-9-18/h8-11,15-17,20-21H,14,23H2,1-7H3/t20-,21+/m0/s1
InChIKeyZFRTXBQLJWXNQC-LEWJYISDSA-N
MW396.05 g/mol
LogP5.55
Rot. Bonds8

About (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine

(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine (PubChem CID 154049382) has the molecular formula C21H34ClNO2Si and a molecular weight of 396.05 g/mol. Its IUPAC name is (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine.

Molecular Properties

Compound Name(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine
PubChem CID154049382
Molecular FormulaC21H34ClNO2Si
Molecular Weight396.05 g/mol
Exact Mass395.20
IUPAC Name(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine
SMILESCOCO[C@H](c1ccc(Cl)cc1)[C@@H](N)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H34ClNO2Si/c1-15(2)26(16(3)4,17(5)6)13-12-20(23)21(25-14-24-7)18-8-10-19(22)11-9-18/h8-11,15-17,20-21H,14,23H2,1-7H3/t20-,21+/m0/s1
InChIKeyZFRTXBQLJWXNQC-LEWJYISDSA-N
XLogP5.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.05
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
1-(4-chlorophenyl)-1-methoxypropan-2-amine
CID 54594037
methoxymethyl (2R)-2-(4-chlorophenyl)-2-(methoxymethoxy)acetate
CID 124672414
(1R,2R)-1-(3,4-dichlorophenyl)-1-(methoxymethoxy)propan-2-ol
CID 137375691
[4-(4-chlorophenyl)-3-methylidenepent-1-ynyl]-tri(propan-2-yl)silane
CID 102235448
2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide
CID 154137130
1-(4-chlorophenyl)-3-methoxypropan-1-amine;hydrochloride
CID 71756127
amino-[(1R,2R)-1-(2,5-dichlorophenyl)-1-(methoxymethoxy)propan-2-yl]oxymethanol
CID 163943329
1-(4-chlorophenyl)-1-(4-methylpentan-2-yloxy)propan-2-amine
CID 55015060
(2R)-4-(4-chlorophenyl)but-3-yn-2-amine
CID 58952384
1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine
CID 103401321
1-(4-chlorophenyl)-4-methoxybutan-1-amine
CID 62607559

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine?
The IUPAC name of (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine (CID 154049382) is (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine.
What is the SMILES notation for (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine?
The canonical SMILES for (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine is COCO[C@H](c1ccc(Cl)cc1)[C@@H](N)C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine?
The InChIKey is ZFRTXBQLJWXNQC-LEWJYISDSA-N. The full InChI is InChI=1S/C21H34ClNO2Si/c1-15(2)26(16(3)4,17(5)6)13-12-20(23)21(25-14-24-7)18-8-10-19(22)11-9-18/h8-11,15-17,20-21H,14,23H2,1-7H3/t20-,21+/m0/s1.
What are the key properties of (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine?
(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine has a molecular weight of 396.05 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine is sourced from PubChem (CID 154049382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).