tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane

C20H40N2OSSi — CID 161283631

IUPACtert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane
SMILESCC(C)(C)[Si](C)(C)O.CN[C@H](CN1CCCC1)c1cccc(C)c1.S
InChIInChI=1S/C14H22N2.C6H16OSi.H2S/c1-12-6-5-7-13(10-12)14(15-2)11-16-8-3-4-9-16;1-6(2,3)8(4,5)7;/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3;7H,1-5H3;1H2/t14-;;/m1../s1
InChIKeyVFKQVKPFANJLOZ-FMOMHUKBSA-N
MW384.71 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane

tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane (PubChem CID 161283631) has the molecular formula C20H40N2OSSi and a molecular weight of 384.71 g/mol. Its IUPAC name is tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane.

Molecular Properties

Compound Nametert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane
PubChem CID161283631
Molecular FormulaC20H40N2OSSi
Molecular Weight384.71 g/mol
Exact Mass384.26
IUPAC Nametert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane
SMILESCC(C)(C)[Si](C)(C)O.CN[C@H](CN1CCCC1)c1cccc(C)c1.S
InChIInChI=1S/C14H22N2.C6H16OSi.H2S/c1-12-6-5-7-13(10-12)14(15-2)11-16-8-3-4-9-16;1-6(2,3)8(4,5)7;/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3;7H,1-5H3;1H2/t14-;;/m1../s1
InChIKeyVFKQVKPFANJLOZ-FMOMHUKBSA-N
XLogP4.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine
CID 20735110
N-methyl-1-(3-methylphenyl)-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethanamine
CID 102743532
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 115559669
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 63149736
N-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylethanamine
CID 19439989
2-(3,4-dimethylpiperazin-1-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 55215794
1-[[(1R)-1-(3-methylphenyl)ethyl]amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 81360774
N-methyl-1-(3-methylphenyl)-2-(2-propylpiperidin-1-yl)ethanamine
CID 83052318
1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride
CID 157098147
N-methyl-2-piperidin-1-yl-1-(2,4,6-trimethylphenyl)ethanamine
CID 15203039
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083
2-cycloheptyl-N-methyl-1-(3-methylphenyl)ethanamine
CID 115789919

Frequently Asked Questions

What is the IUPAC name of tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane?
The IUPAC name of tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane (CID 161283631) is tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane.
What is the SMILES notation for tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane?
The canonical SMILES for tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane is CC(C)(C)[Si](C)(C)O.CN[C@H](CN1CCCC1)c1cccc(C)c1.S.
What is the InChIKey of tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane?
The InChIKey is VFKQVKPFANJLOZ-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H22N2.C6H16OSi.H2S/c1-12-6-5-7-13(10-12)14(15-2)11-16-8-3-4-9-16;1-6(2,3)8(4,5)7;/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3;7H,1-5H3;1H2/t14-;;/m1../s1.
What are the key properties of tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane?
tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane has a molecular weight of 384.71 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-hydroxy-dimethylsilane;(1S)-N-methyl-1-(3-methylphenyl)-2-pyrrolidin-1-ylethanamine;sulfane is sourced from PubChem (CID 161283631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).