N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine

C25H43NOSi — CID 177429733

IUPACN-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine
SMILESC=C1[C@H](CCCCO[Si](C)(C)C(C)(C)C)C[C@H]1CCN(C)Cc1ccccc1
InChIInChI=1S/C25H43NOSi/c1-21-23(15-11-12-18-27-28(6,7)25(2,3)4)19-24(21)16-17-26(5)20-22-13-9-8-10-14-22/h8-10,13-14,23-24H,1,11-12,15-20H2,2-7H3/t23-,24-/m1/s1
InChIKeyICMLKDVQZYJFDM-DNQXCXABSA-N
MW401.71 g/mol
LogP6.89
Rot. Bonds11

About N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine

N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine (PubChem CID 177429733) has the molecular formula C25H43NOSi and a molecular weight of 401.71 g/mol. Its IUPAC name is N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine
PubChem CID177429733
Molecular FormulaC25H43NOSi
Molecular Weight401.71 g/mol
Exact Mass401.31
IUPAC NameN-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine
SMILESC=C1[C@H](CCCCO[Si](C)(C)C(C)(C)C)C[C@H]1CCN(C)Cc1ccccc1
InChIInChI=1S/C25H43NOSi/c1-21-23(15-11-12-18-27-28(6,7)25(2,3)4)19-24(21)16-17-26(5)20-22-13-9-8-10-14-22/h8-10,13-14,23-24H,1,11-12,15-20H2,2-7H3/t23-,24-/m1/s1
InChIKeyICMLKDVQZYJFDM-DNQXCXABSA-N
XLogP6.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.71
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine
CID 177414547
N-benzyl-2-[(1S,3R)-3-(cyclohexylmethyl)-2-methylidenecyclobutyl]-N-methylethanamine
CID 177460694
1-benzyl-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperidin-4-one
CID 139909546
(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)pentan-1-ol
CID 15420140
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
N-benzyl-N-methyl-2-[(2R)-oxiran-2-yl]ethanamine;N-benzyl-N-methyl-2-[(2S)-oxiran-2-yl]ethanamine
CID 161280376
2-[tert-butyl(dimethyl)silyl]oxy-N-methyl-N-(pyridin-3-ylmethyl)ethanamine
CID 139923552
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
methyl 2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]acetate
CID 54470392
2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
N,N-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]aniline
CID 10694288

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine?
The IUPAC name of N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine (CID 177429733) is N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine?
The canonical SMILES for N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine is C=C1[C@H](CCCCO[Si](C)(C)C(C)(C)C)C[C@H]1CCN(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine?
The InChIKey is ICMLKDVQZYJFDM-DNQXCXABSA-N. The full InChI is InChI=1S/C25H43NOSi/c1-21-23(15-11-12-18-27-28(6,7)25(2,3)4)19-24(21)16-17-26(5)20-22-13-9-8-10-14-22/h8-10,13-14,23-24H,1,11-12,15-20H2,2-7H3/t23-,24-/m1/s1.
What are the key properties of N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine?
N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine has a molecular weight of 401.71 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine is sourced from PubChem (CID 177429733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).