[4-(aminomethyl)phenyl] 3,5-diaminobenzoate

C14H15N3O2 — CID 174436412

IUPAC[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
SMILESNCc1ccc(OC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C14H15N3O2/c15-8-9-1-3-13(4-2-9)19-14(18)10-5-11(16)7-12(17)6-10/h1-7H,8,15-17H2
InChIKeyGVLIPWKDDYWCIB-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.53
Rot. Bonds3

About [4-(aminomethyl)phenyl] 3,5-diaminobenzoate

[4-(aminomethyl)phenyl] 3,5-diaminobenzoate (PubChem CID 174436412) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
PubChem CID174436412
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
SMILESNCc1ccc(OC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C14H15N3O2/c15-8-9-1-3-13(4-2-9)19-14(18)10-5-11(16)7-12(17)6-10/h1-7H,8,15-17H2
InChIKeyGVLIPWKDDYWCIB-UHFFFAOYSA-N
XLogP1.53
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.53
H-Bond Donors ≤ 53
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-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 24853967
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 3,5-diaminobenzoate?
The IUPAC name of [4-(aminomethyl)phenyl] 3,5-diaminobenzoate (CID 174436412) is [4-(aminomethyl)phenyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-(aminomethyl)phenyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-(aminomethyl)phenyl] 3,5-diaminobenzoate is NCc1ccc(OC(=O)c2cc(N)cc(N)c2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 3,5-diaminobenzoate?
The InChIKey is GVLIPWKDDYWCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-8-9-1-3-13(4-2-9)19-14(18)10-5-11(16)7-12(17)6-10/h1-7H,8,15-17H2.
What are the key properties of [4-(aminomethyl)phenyl] 3,5-diaminobenzoate?
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate has a molecular weight of 257.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 174436412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).