methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate

C18H22N2O2 — CID 82165879

IUPACmethyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1ccccc1)Cc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C18H22N2O2/c1-3-20(12-14-7-5-4-6-8-14)13-16-10-9-15(11-17(16)19)18(21)22-2/h4-11H,3,12-13,19H2,1-2H3
InChIKeyMZDZSPBHDJCXRF-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.08
Rot. Bonds6

About methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate

methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate (PubChem CID 82165879) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
PubChem CID82165879
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1ccccc1)Cc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C18H22N2O2/c1-3-20(12-14-7-5-4-6-8-14)13-16-10-9-15(11-17(16)19)18(21)22-2/h4-11H,3,12-13,19H2,1-2H3
InChIKeyMZDZSPBHDJCXRF-UHFFFAOYSA-N
XLogP3.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 5-[[benzyl(ethyl)amino]methyl]furan-2-carboxylate
CID 78807669
methyl 3-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023114
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129
3-amino-4-[[ethyl(2-ethylbutyl)amino]methyl]benzamide
CID 43587416
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate (CID 82165879) is methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate is CCN(Cc1ccccc1)Cc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate?
The InChIKey is MZDZSPBHDJCXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-20(12-14-7-5-4-6-8-14)13-16-10-9-15(11-17(16)19)18(21)22-2/h4-11H,3,12-13,19H2,1-2H3.
What are the key properties of methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate?
methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate has a molecular weight of 298.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 82165879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).