3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid

C13H18N2O3 — CID 70100505

IUPAC3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid
SMILESC=C(C)COCCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)7-18-4-3-10-11(13(16)17)5-9(14)6-12(10)15/h5-6H,1,3-4,7,14-15H2,2H3,(H,16,17)
InChIKeyYZUAIOJBOMMQRR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.68
Rot. Bonds6

About 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid

3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid (PubChem CID 70100505) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid
PubChem CID70100505
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid
SMILESC=C(C)COCCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)7-18-4-3-10-11(13(16)17)5-9(14)6-12(10)15/h5-6H,1,3-4,7,14-15H2,2H3,(H,16,17)
InChIKeyYZUAIOJBOMMQRR-UHFFFAOYSA-N
XLogP1.68
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid
CID 18401311
4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid
CID 102931784
2,3,5-triaminobenzoic acid
CID 18407375
3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid
CID 141265672
2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469316
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
CID 114464857
3,5-diamino-2-ethoxybenzoic acid
CID 69167951
4-methoxyaniline;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
CID 70363882
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 90872974
3-amino-2,5-difluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 107121499
2-(4-aminophenoxy)-N-[2-(2-methylprop-2-enoxy)ethyl]acetamide
CID 114464873

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid?
The IUPAC name of 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid (CID 70100505) is 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid?
The canonical SMILES for 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid is C=C(C)COCCc1c(N)cc(N)cc1C(=O)O.
What is the InChIKey of 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid?
The InChIKey is YZUAIOJBOMMQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)7-18-4-3-10-11(13(16)17)5-9(14)6-12(10)15/h5-6H,1,3-4,7,14-15H2,2H3,(H,16,17).
What are the key properties of 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid?
3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid is sourced from PubChem (CID 70100505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).