2-(methylamino)ethanol;4-phenoxybutanal

C13H21NO3 — CID 163225392

IUPAC2-(methylamino)ethanol;4-phenoxybutanal
SMILESCNCCO.O=CCCCOc1ccccc1
InChIInChI=1S/C10H12O2.C3H9NO/c11-8-4-5-9-12-10-6-2-1-3-7-10;1-4-2-3-5/h1-3,6-8H,4-5,9H2;4-5H,2-3H2,1H3
InChIKeyCOFPETUDBGZKGU-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.24
Rot. Bonds7

About 2-(methylamino)ethanol;4-phenoxybutanal

2-(methylamino)ethanol;4-phenoxybutanal (PubChem CID 163225392) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(methylamino)ethanol;4-phenoxybutanal.

Molecular Properties

Compound Name2-(methylamino)ethanol;4-phenoxybutanal
PubChem CID163225392
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(methylamino)ethanol;4-phenoxybutanal
SMILESCNCCO.O=CCCCOc1ccccc1
InChIInChI=1S/C10H12O2.C3H9NO/c11-8-4-5-9-12-10-6-2-1-3-7-10;1-4-2-3-5/h1-3,6-8H,4-5,9H2;4-5H,2-3H2,1H3
InChIKeyCOFPETUDBGZKGU-UHFFFAOYSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 22067856
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methyl 3-(4-oxobutoxy)benzoate
CID 25169734
butoxybenzene;methyl formate
CID 174933114
7-phenoxyheptan-1-ol
CID 15856264
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-(4-ethoxyphenoxy)-N-[2-(methylamino)ethyl]butanamide
CID 119500483
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethanol;4-phenoxybutanal?
The IUPAC name of 2-(methylamino)ethanol;4-phenoxybutanal (CID 163225392) is 2-(methylamino)ethanol;4-phenoxybutanal.
What is the SMILES notation for 2-(methylamino)ethanol;4-phenoxybutanal?
The canonical SMILES for 2-(methylamino)ethanol;4-phenoxybutanal is CNCCO.O=CCCCOc1ccccc1.
What is the InChIKey of 2-(methylamino)ethanol;4-phenoxybutanal?
The InChIKey is COFPETUDBGZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C3H9NO/c11-8-4-5-9-12-10-6-2-1-3-7-10;1-4-2-3-5/h1-3,6-8H,4-5,9H2;4-5H,2-3H2,1H3.
What are the key properties of 2-(methylamino)ethanol;4-phenoxybutanal?
2-(methylamino)ethanol;4-phenoxybutanal has a molecular weight of 239.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethanol;4-phenoxybutanal is sourced from PubChem (CID 163225392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).