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

C22H33NO2 — CID 144933057

IUPACethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal
SMILESCC.CCC=O.CCc1ccc(COc2ccccc2C)c(NC)c1
InChIInChI=1S/C17H21NO.C3H6O.C2H6/c1-4-14-9-10-15(16(11-14)18-3)12-19-17-8-6-5-7-13(17)2;1-2-3-4;1-2/h5-11,18H,4,12H2,1-3H3;3H,2H2,1H3;1-2H3
InChIKeyIYACSDAXGWZMKW-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.80
Rot. Bonds6

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

ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal (PubChem CID 144933057) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal.

Molecular Properties

Compound Nameethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal
PubChem CID144933057
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Nameethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal
SMILESCC.CCC=O.CCc1ccc(COc2ccccc2C)c(NC)c1
InChIInChI=1S/C17H21NO.C3H6O.C2H6/c1-4-14-9-10-15(16(11-14)18-3)12-19-17-8-6-5-7-13(17)2;1-2-3-4;1-2/h5-11,18H,4,12H2,1-3H3;3H,2H2,1H3;1-2H3
InChIKeyIYACSDAXGWZMKW-UHFFFAOYSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.80
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

2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal
CID 144932555
5-cyclopropyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144933472
ethyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589055
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
N-methyl-2-[(2-methylphenoxy)methyl]-4-(trifluoromethyl)aniline
CID 144932781
ethane;propanal;N,2,3-trimethylaniline
CID 154675662
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]propanamide
CID 126587630
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
N-[5-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanamide
CID 129054233
2-[[2-(chloromethyl)phenyl]methoxy]-1,4-diethylbenzene
CID 67069193
3-methoxy-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144738896
N-[[4-[(2-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62452911

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal?
The IUPAC name of ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal (CID 144933057) is ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal.
What is the SMILES notation for ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal?
The canonical SMILES for ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal is CC.CCC=O.CCc1ccc(COc2ccccc2C)c(NC)c1.
What is the InChIKey of ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal?
The InChIKey is IYACSDAXGWZMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C3H6O.C2H6/c1-4-14-9-10-15(16(11-14)18-3)12-19-17-8-6-5-7-13(17)2;1-2-3-4;1-2/h5-11,18H,4,12H2,1-3H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal?
ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal has a molecular weight of 343.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal is sourced from PubChem (CID 144933057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).