(E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine

C22H36ClNOSi — CID 23583353

About (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine

(E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine (PubChem CID 23583353) has the molecular formula C22H36ClNOSi and a molecular weight of 394.08 g/mol. Its IUPAC name is (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine.

Molecular Properties

• Compound Name: (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine
• PubChem CID: 23583353
• Molecular Formula: C22H36ClNOSi
• Molecular Weight: 394.08 g/mol
• Exact Mass: 393.23
• IUPAC Name: (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine
• SMILES: C=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C/C=C(\C)CCl)Cc1ccccc1
• InChI: InChI=1S/C22H36ClNOSi/c1-8-21(18-25-26(6,7)22(3,4)5)24(15-14-19(2)16-23)17-20-12-10-9-11-13-20/h8-14,21H,1,15-18H2,2-7H3/b19-14+/t21-/m0/s1
• InChIKey: BIMGYOJQDPMGJB-CURYZJDOSA-N
• XLogP: 6.25
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.08
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine?

The IUPAC name of (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine (CID 23583353) is (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine.

What is the SMILES notation for (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine?

The canonical SMILES for (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C/C=C(\C)CCl)Cc1ccccc1.

What is the InChIKey of (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine?

The InChIKey is BIMGYOJQDPMGJB-CURYZJDOSA-N. The full InChI is InChI=1S/C22H36ClNOSi/c1-8-21(18-25-26(6,7)22(3,4)5)24(15-14-19(2)16-23)17-20-12-10-9-11-13-20/h8-14,21H,1,15-18H2,2-7H3/b19-14+/t21-/m0/s1.

What are the key properties of (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine?

(E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine has a molecular weight of 394.08 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine is sourced from PubChem (CID 23583353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).