N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline

C18H31NO2Si — CID 135014872

IUPACN-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline
SMILESC=C[C@@H](Nc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31NO2Si/c1-9-17(14(2)21-22(7,8)18(3,4)5)19-15-10-12-16(20-6)13-11-15/h9-14,17,19H,1H2,2-8H3/t14-,17+/m0/s1
InChIKeyMEAZVBUEVPVURU-WMLDXEAASA-N
MW321.54 g/mol
LogP5.07
Rot. Bonds7

About N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline

N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline (PubChem CID 135014872) has the molecular formula C18H31NO2Si and a molecular weight of 321.54 g/mol. Its IUPAC name is N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline
PubChem CID135014872
Molecular FormulaC18H31NO2Si
Molecular Weight321.54 g/mol
Exact Mass321.21
IUPAC NameN-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline
SMILESC=C[C@@H](Nc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31NO2Si/c1-9-17(14(2)21-22(7,8)18(3,4)5)19-15-10-12-16(20-6)13-11-15/h9-14,17,19H,1H2,2-8H3/t14-,17+/m0/s1
InChIKeyMEAZVBUEVPVURU-WMLDXEAASA-N
XLogP5.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline?
The IUPAC name of N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline (CID 135014872) is N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline.
What is the SMILES notation for N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline?
The canonical SMILES for N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline is C=C[C@@H](Nc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline?
The InChIKey is MEAZVBUEVPVURU-WMLDXEAASA-N. The full InChI is InChI=1S/C18H31NO2Si/c1-9-17(14(2)21-22(7,8)18(3,4)5)19-15-10-12-16(20-6)13-11-15/h9-14,17,19H,1H2,2-8H3/t14-,17+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline?
N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline has a molecular weight of 321.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-4-methoxyaniline is sourced from PubChem (CID 135014872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).