methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate

C14H20N2O4 — CID 106484765

IUPACmethyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)COc1ccc(CN)cc1
InChIInChI=1S/C14H20N2O4/c1-19-14(18)3-2-8-16-13(17)10-20-12-6-4-11(9-15)5-7-12/h4-7H,2-3,8-10,15H2,1H3,(H,16,17)
InChIKeyPULMYIAKVVLGQU-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.59
Rot. Bonds8

About methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate

methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate (PubChem CID 106484765) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
PubChem CID106484765
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)COc1ccc(CN)cc1
InChIInChI=1S/C14H20N2O4/c1-19-14(18)3-2-8-16-13(17)10-20-12-6-4-11(9-15)5-7-12/h4-7H,2-3,8-10,15H2,1H3,(H,16,17)
InChIKeyPULMYIAKVVLGQU-UHFFFAOYSA-N
XLogP0.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate
CID 43404589
2-[4-(aminomethyl)phenoxy]-N-[3-[methyl(propan-2-yl)amino]propyl]acetamide
CID 106033671
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
CID 112786526
2-[4-(aminomethyl)phenoxy]-N-(2-propan-2-yloxyethyl)acetamide
CID 104758382
2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide
CID 43545869
2-[4-[4-(aminomethyl)phenyl]phenoxy]-N-ethylacetamide
CID 43366447
2-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]acetamide
CID 16774708
methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate
CID 60782524
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710
N-(2-aminoethyl)-2-[4-(2-methoxyethyl)phenoxy]acetamide
CID 61207330
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate (CID 106484765) is methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate is COC(=O)CCCNC(=O)COc1ccc(CN)cc1.
What is the InChIKey of methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate?
The InChIKey is PULMYIAKVVLGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-14(18)3-2-8-16-13(17)10-20-12-6-4-11(9-15)5-7-12/h4-7H,2-3,8-10,15H2,1H3,(H,16,17).
What are the key properties of methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate?
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate has a molecular weight of 280.32 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate is sourced from PubChem (CID 106484765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).