5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile

C17H28N2O2Si — CID 58464488

IUPAC5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile
SMILESCOc1ccc(NC[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1C#N
InChIInChI=1S/C17H28N2O2Si/c1-13(21-22(6,7)17(2,3)4)12-19-15-8-9-16(20-5)14(10-15)11-18/h8-10,13,19H,12H2,1-7H3/t13-/m1/s1
InChIKeyKUKMUOHISNTOBE-CYBMUJFWSA-N
MW320.51 g/mol
LogP4.39
Rot. Bonds6

About 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile

5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile (PubChem CID 58464488) has the molecular formula C17H28N2O2Si and a molecular weight of 320.51 g/mol. Its IUPAC name is 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile
PubChem CID58464488
Molecular FormulaC17H28N2O2Si
Molecular Weight320.51 g/mol
Exact Mass320.19
IUPAC Name5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile
SMILESCOc1ccc(NC[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1C#N
InChIInChI=1S/C17H28N2O2Si/c1-13(21-22(6,7)17(2,3)4)12-19-15-8-9-16(20-5)14(10-15)11-18/h8-10,13,19H,12H2,1-7H3/t13-/m1/s1
InChIKeyKUKMUOHISNTOBE-CYBMUJFWSA-N
XLogP4.39
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(2,6-difluorophenyl)aniline
CID 67439833
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759496
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
CID 56553656
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile (CID 58464488) is 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile is COc1ccc(NC[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1C#N.
What is the InChIKey of 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile?
The InChIKey is KUKMUOHISNTOBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N2O2Si/c1-13(21-22(6,7)17(2,3)4)12-19-15-8-9-16(20-5)14(10-15)11-18/h8-10,13,19H,12H2,1-7H3/t13-/m1/s1.
What are the key properties of 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile?
5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile has a molecular weight of 320.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile is sourced from PubChem (CID 58464488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).