3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid

C15H24N2O3 — CID 84754920

IUPAC3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid
SMILESCCOc1cc(CN(CC)CCC(=O)O)ccc1CN
InChIInChI=1S/C15H24N2O3/c1-3-17(8-7-15(18)19)11-12-5-6-13(10-16)14(9-12)20-4-2/h5-6,9H,3-4,7-8,10-11,16H2,1-2H3,(H,18,19)
InChIKeyVPCYBQAEHAXFAG-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.84
Rot. Bonds9

About 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid

3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid (PubChem CID 84754920) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid
PubChem CID84754920
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid
SMILESCCOc1cc(CN(CC)CCC(=O)O)ccc1CN
InChIInChI=1S/C15H24N2O3/c1-3-17(8-7-15(18)19)11-12-5-6-13(10-16)14(9-12)20-4-2/h5-6,9H,3-4,7-8,10-11,16H2,1-2H3,(H,18,19)
InChIKeyVPCYBQAEHAXFAG-UHFFFAOYSA-N
XLogP1.84
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid (CID 84754920) is 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid is CCOc1cc(CN(CC)CCC(=O)O)ccc1CN.
What is the InChIKey of 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid?
The InChIKey is VPCYBQAEHAXFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-3-17(8-7-15(18)19)11-12-5-6-13(10-16)14(9-12)20-4-2/h5-6,9H,3-4,7-8,10-11,16H2,1-2H3,(H,18,19).
What are the key properties of 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid?
3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid is sourced from PubChem (CID 84754920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).