2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde

C15H23NO2 — CID 115223039

IUPAC2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde
SMILESCOc1ccc(CN(C)CC=O)cc1C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-15(2,3)13-10-12(6-7-14(13)18-5)11-16(4)8-9-17/h6-7,9-10H,8,11H2,1-5H3
InChIKeyVKBUXYJDAQKRPL-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.62
Rot. Bonds5

About 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde

2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde (PubChem CID 115223039) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde
PubChem CID115223039
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde
SMILESCOc1ccc(CN(C)CC=O)cc1C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-15(2,3)13-10-12(6-7-14(13)18-5)11-16(4)8-9-17/h6-7,9-10H,8,11H2,1-5H3
InChIKeyVKBUXYJDAQKRPL-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228051
2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetamide
CID 115259966
N-[(3-tert-butyl-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 115139923
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine
CID 115262355
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226184
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
2-(3-tert-butyl-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847423
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde
CID 115223336
1-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168613

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde?
The IUPAC name of 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde (CID 115223039) is 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde is COc1ccc(CN(C)CC=O)cc1C(C)(C)C.
What is the InChIKey of 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde?
The InChIKey is VKBUXYJDAQKRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)13-10-12(6-7-14(13)18-5)11-16(4)8-9-17/h6-7,9-10H,8,11H2,1-5H3.
What are the key properties of 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde?
2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde has a molecular weight of 249.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde is sourced from PubChem (CID 115223039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).