4-prop-2-enoyloxybutyl 3,4-diaminobenzoate

C14H18N2O4 — CID 141212702

IUPAC4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C14H18N2O4/c1-2-13(17)19-7-3-4-8-20-14(18)10-5-6-11(15)12(16)9-10/h2,5-6,9H,1,3-4,7-8,15-16H2
InChIKeyTYMYWUQQEZZEEN-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.52
Rot. Bonds7

About 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate

4-prop-2-enoyloxybutyl 3,4-diaminobenzoate (PubChem CID 141212702) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
PubChem CID141212702
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C14H18N2O4/c1-2-13(17)19-7-3-4-8-20-14(18)10-5-6-11(15)12(16)9-10/h2,5-6,9H,1,3-4,7-8,15-16H2
InChIKeyTYMYWUQQEZZEEN-UHFFFAOYSA-N
XLogP1.52
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
CID 58887314
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
5-(2,4-diaminophenyl)pentyl prop-2-enoate
CID 141309380
2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
CID 58004892
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
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate (CID 141212702) is 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate is C=CC(=O)OCCCCOC(=O)c1ccc(N)c(N)c1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate?
The InChIKey is TYMYWUQQEZZEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-13(17)19-7-3-4-8-20-14(18)10-5-6-11(15)12(16)9-10/h2,5-6,9H,1,3-4,7-8,15-16H2.
What are the key properties of 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate?
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate has a molecular weight of 278.31 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 3,4-diaminobenzoate is sourced from PubChem (CID 141212702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).