2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde

C13H18ClNO2 — CID 115223010

IUPAC2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CNCC=O
InChIInChI=1S/C13H18ClNO2/c1-8-9(2)13(17-4)11(7-15-5-6-16)10(3)12(8)14/h6,15H,5,7H2,1-4H3
InChIKeyXWFUXPQZLQSBME-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.56
Rot. Bonds5

About 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde

2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde (PubChem CID 115223010) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde
PubChem CID115223010
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CNCC=O
InChIInChI=1S/C13H18ClNO2/c1-8-9(2)13(17-4)11(7-15-5-6-16)10(3)12(8)14/h6,15H,5,7H2,1-4H3
InChIKeyXWFUXPQZLQSBME-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
1-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]propan-2-one
CID 115234808
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972
N-[2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethyl]propan-2-amine
CID 116925315
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile
CID 116927395
2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N-ethyl-N-methylethanamine
CID 115259671
3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine
CID 116925360
1-N-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135975
N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N-methyl-2-oxoacetamide
CID 115166155

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde?
The IUPAC name of 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde (CID 115223010) is 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde?
The canonical SMILES for 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde is COc1c(C)c(C)c(Cl)c(C)c1CNCC=O.
What is the InChIKey of 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde?
The InChIKey is XWFUXPQZLQSBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8-9(2)13(17-4)11(7-15-5-6-16)10(3)12(8)14/h6,15H,5,7H2,1-4H3.
What are the key properties of 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde?
2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde has a molecular weight of 255.74 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde is sourced from PubChem (CID 115223010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).