3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride

C20H37ClN2O3Si — CID 167430995

IUPAC3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride
SMILESC=CNCCC[Si](OCC)(OCC)OC(C)(CCN)Cc1ccccc1.Cl
InChIInChI=1S/C20H36N2O3Si.ClH/c1-5-22-16-11-17-26(23-6-2,24-7-3)25-20(4,14-15-21)18-19-12-9-8-10-13-19;/h5,8-10,12-13,22H,1,6-7,11,14-18,21H2,2-4H3;1H
InChIKeyADZYSSIWYNZDKU-UHFFFAOYSA-N
MW417.07 g/mol
LogP3.91
Rot. Bonds15

About 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride

3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride (PubChem CID 167430995) has the molecular formula C20H37ClN2O3Si and a molecular weight of 417.07 g/mol. Its IUPAC name is 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride
PubChem CID167430995
Molecular FormulaC20H37ClN2O3Si
Molecular Weight417.07 g/mol
Exact Mass416.23
IUPAC Name3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride
SMILESC=CNCCC[Si](OCC)(OCC)OC(C)(CCN)Cc1ccccc1.Cl
InChIInChI=1S/C20H36N2O3Si.ClH/c1-5-22-16-11-17-26(23-6-2,24-7-3)25-20(4,14-15-21)18-19-12-9-8-10-13-19;/h5,8-10,12-13,22H,1,6-7,11,14-18,21H2,2-4H3;1H
InChIKeyADZYSSIWYNZDKU-UHFFFAOYSA-N
XLogP3.91
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[diethoxy(ethyl)silyl]oxy-3-methyl-5-phenylpentan-1-amine
CID 175434469
3-[3-(ethenylamino)propyl-dimethoxysilyl]oxy-4-phenylbutan-1-amine;hydrochloride
CID 141374135
3-[3-aminopropyl(diethoxy)silyl]oxy-1-phenylpentan-3-amine
CID 175434467
4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine
CID 151377816
1-phenyl-N-(3-triethoxysilylpropyl)methanesulfonamide
CID 68511239
N-[3-[[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl-[3-anilinopropyl(diethoxy)silyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-ethoxysilyl]oxy-diethoxysilyl]propyl]aniline
CID 171623543
N-[(3-ethenylphenyl)methyl]-3-triethoxysilylpropan-1-amine
CID 54124529
2-benzylbut-3-ene-1,2-diamine;trimethoxy(propyl)silane
CID 66713657
3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine
CID 54176427
N-[3-(3-triethoxysilylpropylsulfanyl)propyl]aniline
CID 175770295
benzyl acetate;N-ethenylpropan-1-amine
CID 161342303
N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 175092573

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride?
The IUPAC name of 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride (CID 167430995) is 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride is C=CNCCC[Si](OCC)(OCC)OC(C)(CCN)Cc1ccccc1.Cl.
What is the InChIKey of 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride?
The InChIKey is ADZYSSIWYNZDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3Si.ClH/c1-5-22-16-11-17-26(23-6-2,24-7-3)25-20(4,14-15-21)18-19-12-9-8-10-13-19;/h5,8-10,12-13,22H,1,6-7,11,14-18,21H2,2-4H3;1H.
What are the key properties of 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride?
3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride has a molecular weight of 417.07 g/mol, XLogP of 3.91, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 167430995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).