2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde

C13H19NO2 — CID 115223336

IUPAC2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde
SMILESCOc1ccc(CCN(C)CC=O)cc1C
InChIInChI=1S/C13H19NO2/c1-11-10-12(4-5-13(11)16-3)6-7-14(2)8-9-15/h4-5,9-10H,6-8H2,1-3H3
InChIKeyYXWHTZOLEGNQIK-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.68
Rot. Bonds6

About 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde

2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde (PubChem CID 115223336) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde
PubChem CID115223336
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde
SMILESCOc1ccc(CCN(C)CC=O)cc1C
InChIInChI=1S/C13H19NO2/c1-11-10-12(4-5-13(11)16-3)6-7-14(2)8-9-15/h4-5,9-10H,6-8H2,1-3H3
InChIKeyYXWHTZOLEGNQIK-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.68
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

N-(methoxymethyl)-2-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 115258978
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]acetaldehyde
CID 115223365
3-[[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]methyl]cyclobutan-1-amine
CID 115214350
N-cyclopropyl-N'-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115207128
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]ethanol
CID 115216225
2-hydroxy-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N-methylpropanamide
CID 115141022
2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042778
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetaldehyde
CID 115223399
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695
2-(4-ethoxy-3-methylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259024

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde?
The IUPAC name of 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde (CID 115223336) is 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde is COc1ccc(CCN(C)CC=O)cc1C.
What is the InChIKey of 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde?
The InChIKey is YXWHTZOLEGNQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11-10-12(4-5-13(11)16-3)6-7-14(2)8-9-15/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde?
2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde has a molecular weight of 221.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde is sourced from PubChem (CID 115223336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).