methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate

C19H23NO2 — CID 119137995

IUPACmethyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
SMILESCCc1ccc(C(C)NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-4-15-5-9-17(10-6-15)14(2)20-13-16-7-11-18(12-8-16)19(21)22-3/h5-12,14,20H,4,13H2,1-3H3
InChIKeyCJDXGCPSWFIBJU-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.89
Rot. Bonds6

About methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate

methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate (PubChem CID 119137995) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
PubChem CID119137995
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namemethyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
SMILESCCc1ccc(C(C)NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-4-15-5-9-17(10-6-15)14(2)20-13-16-7-11-18(12-8-16)19(21)22-3/h5-12,14,20H,4,13H2,1-3H3
InChIKeyCJDXGCPSWFIBJU-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
(1R)-N-[(4-ethylphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350057
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
N-[(4-ethylphenyl)methyl]-1-(4-propylphenyl)ethanamine
CID 106899436
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43078764
methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952901
2-[1-(4-ethylphenyl)ethylamino]-N-methylacetamide
CID 43214669
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate (CID 119137995) is methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate is CCc1ccc(C(C)NCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate?
The InChIKey is CJDXGCPSWFIBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-15-5-9-17(10-6-15)14(2)20-13-16-7-11-18(12-8-16)19(21)22-3/h5-12,14,20H,4,13H2,1-3H3.
What are the key properties of methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate?
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate has a molecular weight of 297.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate is sourced from PubChem (CID 119137995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).