2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal

C20H27NO2 — CID 144932555

IUPAC2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal
SMILESCCC=O.CCc1ccc(C)cc1OCc1ccccc1NC
InChIInChI=1S/C17H21NO.C3H6O/c1-4-14-10-9-13(2)11-17(14)19-12-15-7-5-6-8-16(15)18-3;1-2-3-4/h5-11,18H,4,12H2,1-3H3;3H,2H2,1H3
InChIKeyZHUPWROWLDYRPW-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.77
Rot. Bonds6

About 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal

2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal (PubChem CID 144932555) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal
PubChem CID144932555
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal
SMILESCCC=O.CCc1ccc(C)cc1OCc1ccccc1NC
InChIInChI=1S/C17H21NO.C3H6O/c1-4-14-10-9-13(2)11-17(14)19-12-15-7-5-6-8-16(15)18-3;1-2-3-4/h5-11,18H,4,12H2,1-3H3;3H,2H2,1H3
InChIKeyZHUPWROWLDYRPW-UHFFFAOYSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal
CID 144933057
2-chloro-1-[(2-ethylphenoxy)methyl]-4-methylbenzene
CID 106870271
1,2-diethylbenzene;propanal
CID 174478177
2-[(2-ethylphenoxy)methyl]-1-methoxy-4-methylbenzene
CID 64766047
2-[(2,4-dimethylphenoxy)methyl]benzaldehyde
CID 19879846
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 126588966
N-[[2-[(2-chloro-4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 106861648
N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl]propanamide
CID 129038856
methyl N-[2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038342
3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane
CID 144838544
2-[[2-(chloromethyl)phenyl]methoxy]-1,4-diethylbenzene
CID 67069193
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methylbutanamide
CID 18357808

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal?
The IUPAC name of 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal (CID 144932555) is 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal.
What is the SMILES notation for 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal?
The canonical SMILES for 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal is CCC=O.CCc1ccc(C)cc1OCc1ccccc1NC.
What is the InChIKey of 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal?
The InChIKey is ZHUPWROWLDYRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C3H6O/c1-4-14-10-9-13(2)11-17(14)19-12-15-7-5-6-8-16(15)18-3;1-2-3-4/h5-11,18H,4,12H2,1-3H3;3H,2H2,1H3.
What are the key properties of 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal?
2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal has a molecular weight of 313.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal is sourced from PubChem (CID 144932555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).