N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline

C19H33NO3Si — CID 135014871

IUPACN-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline
SMILESC=C[C@@H](Nc1ccc(OC)cc1OC)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H33NO3Si/c1-10-16(14(2)23-24(8,9)19(3,4)5)20-17-12-11-15(21-6)13-18(17)22-7/h10-14,16,20H,1H2,2-9H3/t14-,16+/m0/s1
InChIKeyWQQPRUMRBOHYJN-GOEBONIOSA-N
MW351.56 g/mol
LogP5.08
Rot. Bonds8

About N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline

N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline (PubChem CID 135014871) has the molecular formula C19H33NO3Si and a molecular weight of 351.56 g/mol. Its IUPAC name is N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline
PubChem CID135014871
Molecular FormulaC19H33NO3Si
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC NameN-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline
SMILESC=C[C@@H](Nc1ccc(OC)cc1OC)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H33NO3Si/c1-10-16(14(2)23-24(8,9)19(3,4)5)20-17-12-11-15(21-6)13-18(17)22-7/h10-14,16,20H,1H2,2-9H3/t14-,16+/m0/s1
InChIKeyWQQPRUMRBOHYJN-GOEBONIOSA-N
XLogP5.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.08
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'}, {'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]-2,4-dimethoxyaniline?
The IUPAC name of N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline (CID 135014871) is N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline is C=C[C@@H](Nc1ccc(OC)cc1OC)[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]-2,4-dimethoxyaniline?
The InChIKey is WQQPRUMRBOHYJN-GOEBONIOSA-N. The full InChI is InChI=1S/C19H33NO3Si/c1-10-16(14(2)23-24(8,9)19(3,4)5)20-17-12-11-15(21-6)13-18(17)22-7/h10-14,16,20H,1H2,2-9H3/t14-,16+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline?
N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline has a molecular weight of 351.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2,4-dimethoxyaniline is sourced from PubChem (CID 135014871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).