4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde

C16H23NO2 — CID 55066183

IUPAC4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde
SMILESCCN(CC1(C=O)CCOCC1)c1cccc(C)c1
InChIInChI=1S/C16H23NO2/c1-3-17(15-6-4-5-14(2)11-15)12-16(13-18)7-9-19-10-8-16/h4-6,11,13H,3,7-10,12H2,1-2H3
InChIKeyGRSORFADWWSWHT-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.82
Rot. Bonds5

About 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde

4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde (PubChem CID 55066183) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde
PubChem CID55066183
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde
SMILESCCN(CC1(C=O)CCOCC1)c1cccc(C)c1
InChIInChI=1S/C16H23NO2/c1-3-17(15-6-4-5-14(2)11-15)12-16(13-18)7-9-19-10-8-16/h4-6,11,13H,3,7-10,12H2,1-2H3
InChIKeyGRSORFADWWSWHT-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.82
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-[(N-ethyl-3-methylanilino)methyl]oxolane-3-carbaldehyde
CID 62276787
1-[(N-ethyl-3-methylanilino)methyl]cyclopentane-1-carbaldehyde
CID 62276974
N-ethyl-N-[[3-(ethylaminomethyl)oxolan-3-yl]methyl]-3-methylaniline
CID 62257422
1-[(N-ethyl-3-methylanilino)methyl]cyclopropane-1-carbonitrile
CID 82113622
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde
CID 62391272
4-[(N-ethylanilino)methyl]oxane-4-carboxylic acid
CID 62392576
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
2-(N-ethyl-3-methylanilino)-1-(oxolan-3-yl)ethanone
CID 113448721
4-(N,3-dimethylanilino)oxane-4-carboxylic acid
CID 114992618
4-[[cyclopropyl(ethyl)amino]methyl]oxane-4-carbaldehyde
CID 62391098

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde (CID 55066183) is 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde is CCN(CC1(C=O)CCOCC1)c1cccc(C)c1.
What is the InChIKey of 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde?
The InChIKey is GRSORFADWWSWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-17(15-6-4-5-14(2)11-15)12-16(13-18)7-9-19-10-8-16/h4-6,11,13H,3,7-10,12H2,1-2H3.
What are the key properties of 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde?
4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde has a molecular weight of 261.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 55066183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).