[2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate

C22H24N2O5 — CID 150202611

IUPAC[2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(OC(=O)C(=C)C)c(CN)c2)cc1CN
InChIInChI=1S/C22H24N2O5/c1-13(2)21(25)28-19-7-5-17(9-15(19)11-23)27-18-6-8-20(16(10-18)12-24)29-22(26)14(3)4/h5-10H,1,3,11-12,23-24H2,2,4H3
InChIKeyFPURTHSUPHPTQE-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.36
Rot. Bonds8

About [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate

[2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate (PubChem CID 150202611) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate
PubChem CID150202611
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(OC(=O)C(=C)C)c(CN)c2)cc1CN
InChIInChI=1S/C22H24N2O5/c1-13(2)21(25)28-19-7-5-17(9-15(19)11-23)27-18-6-8-20(16(10-18)12-24)29-22(26)14(3)4/h5-10H,1,3,11-12,23-24H2,2,4H3
InChIKeyFPURTHSUPHPTQE-UHFFFAOYSA-N
XLogP3.36
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
CID 57273241
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate
CID 166561353
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[2-ethyl-4-(3-ethyl-4-methoxyphenoxy)phenyl] acetate
CID 59680629
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate
CID 142686433
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate (CID 150202611) is [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(Oc2ccc(OC(=O)C(=C)C)c(CN)c2)cc1CN.
What is the InChIKey of [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate?
The InChIKey is FPURTHSUPHPTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(2)21(25)28-19-7-5-17(9-15(19)11-23)27-18-6-8-20(16(10-18)12-24)29-22(26)14(3)4/h5-10H,1,3,11-12,23-24H2,2,4H3.
What are the key properties of [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate?
[2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-[3-(aminomethyl)-4-(2-methylprop-2-enoyloxy)phenoxy]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 150202611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).