ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate

C14H22N2O2 — CID 63380492

IUPACethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccc(CN)cc1
InChIInChI=1S/C14H22N2O2/c1-3-18-14(17)8-9-16(2)11-13-6-4-12(10-15)5-7-13/h4-7H,3,8-11,15H2,1-2H3
InChIKeyIUBRZLQZVSPNDJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.53
Rot. Bonds7

About ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate

ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate (PubChem CID 63380492) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
PubChem CID63380492
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccc(CN)cc1
InChIInChI=1S/C14H22N2O2/c1-3-18-14(17)8-9-16(2)11-13-6-4-12(10-15)5-7-13/h4-7H,3,8-11,15H2,1-2H3
InChIKeyIUBRZLQZVSPNDJ-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
N-[[4-(aminomethyl)phenyl]methyl]-N-methylpropan-1-amine
CID 43270951
ethyl 2-[[3-(aminomethyl)phenyl]methyl-methylamino]acetate
CID 63380673
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
CID 63380921
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-N-methylethanamine
CID 80698741
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
methyl 5-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62012233
3-[[4-(aminomethyl)phenyl]methyl-methylamino]-N-propan-2-ylpropanamide
CID 55098335

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate (CID 63380492) is ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1ccc(CN)cc1.
What is the InChIKey of ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate?
The InChIKey is IUBRZLQZVSPNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-18-14(17)8-9-16(2)11-13-6-4-12(10-15)5-7-13/h4-7H,3,8-11,15H2,1-2H3.
What are the key properties of ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate?
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate has a molecular weight of 250.34 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 63380492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).