N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide

C20H25NO2 — CID 134997138

IUPACN-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide
SMILESCC(C)C(COCc1ccccc1)/[N+]([O-])=C/Cc1ccccc1
InChIInChI=1S/C20H25NO2/c1-17(2)20(16-23-15-19-11-7-4-8-12-19)21(22)14-13-18-9-5-3-6-10-18/h3-12,14,17,20H,13,15-16H2,1-2H3/b21-14-
InChIKeyGXMGRLBLQRNLLM-STZFKDTASA-N
MW311.43 g/mol
LogP4.05
Rot. Bonds8

About N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide

N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide (PubChem CID 134997138) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide
PubChem CID134997138
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC NameN-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide
SMILESCC(C)C(COCc1ccccc1)/[N+]([O-])=C/Cc1ccccc1
InChIInChI=1S/C20H25NO2/c1-17(2)20(16-23-15-19-11-7-4-8-12-19)21(22)14-13-18-9-5-3-6-10-18/h3-12,14,17,20H,13,15-16H2,1-2H3/b21-14-
InChIKeyGXMGRLBLQRNLLM-STZFKDTASA-N
XLogP4.05
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide?
The IUPAC name of N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide (CID 134997138) is N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide.
What is the SMILES notation for N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide?
The canonical SMILES for N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide is CC(C)C(COCc1ccccc1)/[N+]([O-])=C/Cc1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide?
The InChIKey is GXMGRLBLQRNLLM-STZFKDTASA-N. The full InChI is InChI=1S/C20H25NO2/c1-17(2)20(16-23-15-19-11-7-4-8-12-19)21(22)14-13-18-9-5-3-6-10-18/h3-12,14,17,20H,13,15-16H2,1-2H3/b21-14-.
What are the key properties of N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide?
N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide has a molecular weight of 311.43 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylmethoxybutan-2-yl)-2-phenylethanimine oxide is sourced from PubChem (CID 134997138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).