[3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate

C15H23NO3 — CID 56806949

IUPAC[3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OCc1cccc(N(C)C)c1
InChIInChI=1S/C15H23NO3/c1-4-18-10-6-9-15(17)19-12-13-7-5-8-14(11-13)16(2)3/h5,7-8,11H,4,6,9-10,12H2,1-3H3
InChIKeyOTXFIBZASKJEFS-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.61
Rot. Bonds8

About [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate

[3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate (PubChem CID 56806949) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate
PubChem CID56806949
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name[3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OCc1cccc(N(C)C)c1
InChIInChI=1S/C15H23NO3/c1-4-18-10-6-9-15(17)19-12-13-7-5-8-14(11-13)16(2)3/h5,7-8,11H,4,6,9-10,12H2,1-3H3
InChIKeyOTXFIBZASKJEFS-UHFFFAOYSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethyl)-N,N-dimethylaniline
CID 142585590
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
[3-(dimethylamino)phenyl]methyl 2-(oxolan-2-yl)acetate
CID 56806950
5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
CID 91708337
benzyl 4-propanoyloxybutanoate
CID 163613543
(3-methoxyphenyl)methyl pentanoate
CID 78789338
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
CID 139955286
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate?
The IUPAC name of [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate (CID 56806949) is [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate.
What is the SMILES notation for [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate?
The canonical SMILES for [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate is CCOCCCC(=O)OCc1cccc(N(C)C)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate?
The InChIKey is OTXFIBZASKJEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-18-10-6-9-15(17)19-12-13-7-5-8-14(11-13)16(2)3/h5,7-8,11H,4,6,9-10,12H2,1-3H3.
What are the key properties of [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate?
[3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate has a molecular weight of 265.35 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]methyl 4-ethoxybutanoate is sourced from PubChem (CID 56806949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).