N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine

C17H29NO3Si — CID 54068483

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine
SMILESCC(C)(C)[Si](C)(C)OCCCCNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H29NO3Si/c1-17(2,3)22(4,5)21-11-7-6-10-18-14-8-9-15-16(12-14)20-13-19-15/h8-9,12,18H,6-7,10-11,13H2,1-5H3
InChIKeyMESSOSZQTWKQFZ-UHFFFAOYSA-N
MW323.51 g/mol
LogP4.63
Rot. Bonds7

About N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine

N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine (PubChem CID 54068483) has the molecular formula C17H29NO3Si and a molecular weight of 323.51 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine
PubChem CID54068483
Molecular FormulaC17H29NO3Si
Molecular Weight323.51 g/mol
Exact Mass323.19
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine
SMILESCC(C)(C)[Si](C)(C)OCCCCNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H29NO3Si/c1-17(2,3)22(4,5)21-11-7-6-10-18-14-8-9-15-16(12-14)20-13-19-15/h8-9,12,18H,6-7,10-11,13H2,1-5H3
InChIKeyMESSOSZQTWKQFZ-UHFFFAOYSA-N
XLogP4.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 54.63
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butan-2-ol
CID 67134728
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
CID 60646621
tert-butyl-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-dimethylsilane
CID 6430202
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylaniline
CID 144516245
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
CID 122129534

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine (CID 54068483) is N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine is CC(C)(C)[Si](C)(C)OCCCCNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine?
The InChIKey is MESSOSZQTWKQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3Si/c1-17(2,3)22(4,5)21-11-7-6-10-18-14-8-9-15-16(12-14)20-13-19-15/h8-9,12,18H,6-7,10-11,13H2,1-5H3.
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine?
N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine has a molecular weight of 323.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 54068483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).