(S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate

C44H65N3O3Si2 — CID 159522214

IUPAC(S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate
SMILESC[Si](C)(C)C[Si](C)(C)C.Nc1ccc(CC2=N[C@@H]([C@H](O)c3ccccc3)CC2)cc1.Nc1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.O
InChIInChI=1S/C19H23NO.C18H20N2O.C7H20Si2.H2O/c20-18-10-7-14(8-11-18)12-15-6-9-17(13-15)19(21)16-4-2-1-3-5-16;19-15-8-6-13(7-9-15)12-16-10-11-17(20-16)18(21)14-4-2-1-3-5-14;1-8(2,3)7-9(4,5)6;/h1-5,7-8,10-11,15,17,19,21H,6,9,12-13,20H2;1-9,17-18,21H,10-12,19H2;7H2,1-6H3;1H2/t15?,17-,19+;17-,18-;;/m01../s1
InChIKeyBNORWVFYQUINNJ-GLUJJRKXSA-N
MW740.19 g/mol
LogP9.49
Rot. Bonds10

About (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate

(S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate (PubChem CID 159522214) has the molecular formula C44H65N3O3Si2 and a molecular weight of 740.19 g/mol. Its IUPAC name is (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate.

Molecular Properties

Compound Name(S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate
PubChem CID159522214
Molecular FormulaC44H65N3O3Si2
Molecular Weight740.19 g/mol
Exact Mass739.46
IUPAC Name(S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate
SMILESC[Si](C)(C)C[Si](C)(C)C.Nc1ccc(CC2=N[C@@H]([C@H](O)c3ccccc3)CC2)cc1.Nc1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.O
InChIInChI=1S/C19H23NO.C18H20N2O.C7H20Si2.H2O/c20-18-10-7-14(8-11-18)12-15-6-9-17(13-15)19(21)16-4-2-1-3-5-16;19-15-8-6-13(7-9-15)12-16-10-11-17(20-16)18(21)14-4-2-1-3-5-14;1-8(2,3)7-9(4,5)6;/h1-5,7-8,10-11,15,17,19,21H,6,9,12-13,20H2;1-9,17-18,21H,10-12,19H2;7H2,1-6H3;1H2/t15?,17-,19+;17-,18-;;/m01../s1
InChIKeyBNORWVFYQUINNJ-GLUJJRKXSA-N
XLogP9.49
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.19
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate?
The IUPAC name of (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate (CID 159522214) is (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate.
What is the SMILES notation for (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate?
The canonical SMILES for (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate is C[Si](C)(C)C[Si](C)(C)C.Nc1ccc(CC2=N[C@@H]([C@H](O)c3ccccc3)CC2)cc1.Nc1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.O.
What is the InChIKey of (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate?
The InChIKey is BNORWVFYQUINNJ-GLUJJRKXSA-N. The full InChI is InChI=1S/C19H23NO.C18H20N2O.C7H20Si2.H2O/c20-18-10-7-14(8-11-18)12-15-6-9-17(13-15)19(21)16-4-2-1-3-5-16;19-15-8-6-13(7-9-15)12-16-10-11-17(20-16)18(21)14-4-2-1-3-5-14;1-8(2,3)7-9(4,5)6;/h1-5,7-8,10-11,15,17,19,21H,6,9,12-13,20H2;1-9,17-18,21H,10-12,19H2;7H2,1-6H3;1H2/t15?,17-,19+;17-,18-;;/m01../s1.
What are the key properties of (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate?
(S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate has a molecular weight of 740.19 g/mol, XLogP of 9.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S)-3-[(4-aminophenyl)methyl]cyclopentyl]-phenylmethanol;(R)-[(2R)-5-[(4-aminophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol;trimethyl(trimethylsilylmethyl)silane;hydrate is sourced from PubChem (CID 159522214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).