(4-methoxyphenyl) 3,5-diaminobenzoate

C14H14N2O3 — CID 12995562

IUPAC(4-methoxyphenyl) 3,5-diaminobenzoate
SMILESCOc1ccc(OC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C14H14N2O3/c1-18-12-2-4-13(5-3-12)19-14(17)9-6-10(15)8-11(16)7-9/h2-8H,15-16H2,1H3
InChIKeyKDEHPEJRHPTBBX-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.08
Rot. Bonds3

About (4-methoxyphenyl) 3,5-diaminobenzoate

(4-methoxyphenyl) 3,5-diaminobenzoate (PubChem CID 12995562) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (4-methoxyphenyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3,5-diaminobenzoate
PubChem CID12995562
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(4-methoxyphenyl) 3,5-diaminobenzoate
SMILESCOc1ccc(OC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C14H14N2O3/c1-18-12-2-4-13(5-3-12)19-14(17)9-6-10(15)8-11(16)7-9/h2-8H,15-16H2,1H3
InChIKeyKDEHPEJRHPTBBX-UHFFFAOYSA-N
XLogP2.08
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
CID 102025531
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate
CID 102041833
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 144577578
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3,5-diaminobenzoate?
The IUPAC name of (4-methoxyphenyl) 3,5-diaminobenzoate (CID 12995562) is (4-methoxyphenyl) 3,5-diaminobenzoate.
What is the SMILES notation for (4-methoxyphenyl) 3,5-diaminobenzoate?
The canonical SMILES for (4-methoxyphenyl) 3,5-diaminobenzoate is COc1ccc(OC(=O)c2cc(N)cc(N)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3,5-diaminobenzoate?
The InChIKey is KDEHPEJRHPTBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-18-12-2-4-13(5-3-12)19-14(17)9-6-10(15)8-11(16)7-9/h2-8H,15-16H2,1H3.
What are the key properties of (4-methoxyphenyl) 3,5-diaminobenzoate?
(4-methoxyphenyl) 3,5-diaminobenzoate has a molecular weight of 258.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3,5-diaminobenzoate is sourced from PubChem (CID 12995562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).