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

C13H18N2O3 — CID 142701186

IUPAC4-(2,5-diaminophenoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1cc(N)ccc1N
InChIInChI=1S/C13H18N2O3/c1-2-13(16)18-8-4-3-7-17-12-9-10(14)5-6-11(12)15/h2,5-6,9H,1,3-4,7-8,14-15H2
InChIKeyMXZZPNJFBZVIEW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.74
Rot. Bonds7

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

4-(2,5-diaminophenoxy)butyl prop-2-enoate (PubChem CID 142701186) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(2,5-diaminophenoxy)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(2,5-diaminophenoxy)butyl prop-2-enoate
PubChem CID142701186
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(2,5-diaminophenoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1cc(N)ccc1N
InChIInChI=1S/C13H18N2O3/c1-2-13(16)18-8-4-3-7-17-12-9-10(14)5-6-11(12)15/h2,5-6,9H,1,3-4,7-8,14-15H2
InChIKeyMXZZPNJFBZVIEW-UHFFFAOYSA-N
XLogP1.74
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.74
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

4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine
CID 142183864
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
5-(2,4-diaminophenyl)pentyl prop-2-enoate
CID 141309380
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
2-(2,3-diaminophenoxy)ethyl prop-2-enoate
CID 141212699
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
(4,7-diaminonaphthalen-1-yl) prop-2-enoate
CID 141212743

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diaminophenoxy)butyl prop-2-enoate?
The IUPAC name of 4-(2,5-diaminophenoxy)butyl prop-2-enoate (CID 142701186) is 4-(2,5-diaminophenoxy)butyl prop-2-enoate.
What is the SMILES notation for 4-(2,5-diaminophenoxy)butyl prop-2-enoate?
The canonical SMILES for 4-(2,5-diaminophenoxy)butyl prop-2-enoate is C=CC(=O)OCCCCOc1cc(N)ccc1N.
What is the InChIKey of 4-(2,5-diaminophenoxy)butyl prop-2-enoate?
The InChIKey is MXZZPNJFBZVIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-13(16)18-8-4-3-7-17-12-9-10(14)5-6-11(12)15/h2,5-6,9H,1,3-4,7-8,14-15H2.
What are the key properties of 4-(2,5-diaminophenoxy)butyl prop-2-enoate?
4-(2,5-diaminophenoxy)butyl prop-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 1.74, 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 prop-2-enoate is sourced from PubChem (CID 142701186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).