5-(2,4-diaminophenyl)pentyl prop-2-enoate

C14H20N2O2 — CID 141309380

IUPAC5-(2,4-diaminophenyl)pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCc1ccc(N)cc1N
InChIInChI=1S/C14H20N2O2/c1-2-14(17)18-9-5-3-4-6-11-7-8-12(15)10-13(11)16/h2,7-8,10H,1,3-6,9,15-16H2
InChIKeyYKKCDALBWRMXEL-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds7

About 5-(2,4-diaminophenyl)pentyl prop-2-enoate

5-(2,4-diaminophenyl)pentyl prop-2-enoate (PubChem CID 141309380) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-(2,4-diaminophenyl)pentyl prop-2-enoate.

Molecular Properties

Compound Name5-(2,4-diaminophenyl)pentyl prop-2-enoate
PubChem CID141309380
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-(2,4-diaminophenyl)pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCc1ccc(N)cc1N
InChIInChI=1S/C14H20N2O2/c1-2-14(17)18-9-5-3-4-6-11-7-8-12(15)10-13(11)16/h2,7-8,10H,1,3-6,9,15-16H2
InChIKeyYKKCDALBWRMXEL-UHFFFAOYSA-N
XLogP2.29
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 prop-2-enoate
CID 142701186
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
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
7-[5-[5-[5-[5-(7-prop-2-enoyloxyheptyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]heptyl prop-2-enoate
CID 101273280
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine
CID 142183864
6-(2-amino-4-chlorophenyl)hexyl acetate
CID 173011467

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diaminophenyl)pentyl prop-2-enoate?
The IUPAC name of 5-(2,4-diaminophenyl)pentyl prop-2-enoate (CID 141309380) is 5-(2,4-diaminophenyl)pentyl prop-2-enoate.
What is the SMILES notation for 5-(2,4-diaminophenyl)pentyl prop-2-enoate?
The canonical SMILES for 5-(2,4-diaminophenyl)pentyl prop-2-enoate is C=CC(=O)OCCCCCc1ccc(N)cc1N.
What is the InChIKey of 5-(2,4-diaminophenyl)pentyl prop-2-enoate?
The InChIKey is YKKCDALBWRMXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-14(17)18-9-5-3-4-6-11-7-8-12(15)10-13(11)16/h2,7-8,10H,1,3-6,9,15-16H2.
What are the key properties of 5-(2,4-diaminophenyl)pentyl prop-2-enoate?
5-(2,4-diaminophenyl)pentyl prop-2-enoate has a molecular weight of 248.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diaminophenyl)pentyl prop-2-enoate is sourced from PubChem (CID 141309380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).