4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate

C14H20N2O3 — CID 142701175

IUPAC4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1cc(N)ccc1N
InChIInChI=1S/C14H20N2O3/c1-10(2)14(17)19-8-4-3-7-18-13-9-11(15)5-6-12(13)16/h5-6,9H,1,3-4,7-8,15-16H2,2H3
InChIKeyCPUUQCZCUFJSLV-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.13
Rot. Bonds7

About 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate

4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate (PubChem CID 142701175) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
PubChem CID142701175
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1cc(N)ccc1N
InChIInChI=1S/C14H20N2O3/c1-10(2)14(17)19-8-4-3-7-18-13-9-11(15)5-6-12(13)16/h5-6,9H,1,3-4,7-8,15-16H2,2H3
InChIKeyCPUUQCZCUFJSLV-UHFFFAOYSA-N
XLogP2.13
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate
CID 143071517
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 102245213
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
3-[2-(2-methylprop-2-enoyloxymethyl)phenoxy]propyl 2-methylprop-2-enoate
CID 118333825
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate (CID 142701175) is 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOc1cc(N)ccc1N.
What is the InChIKey of 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate?
The InChIKey is CPUUQCZCUFJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)14(17)19-8-4-3-7-18-13-9-11(15)5-6-12(13)16/h5-6,9H,1,3-4,7-8,15-16H2,2H3.
What are the key properties of 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate?
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate has a molecular weight of 264.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 142701175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).