3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid

C14H22N2O3 — CID 112578700

IUPAC3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C14H22N2O3/c1-10(2)6-8-19-9-7-16-13-11(14(17)18)4-3-5-12(13)15/h3-5,10,16H,6-9,15H2,1-2H3,(H,17,18)
InChIKeyFLUUTXCSMFWSCX-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.44
Rot. Bonds8

About 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid

3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid (PubChem CID 112578700) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
PubChem CID112578700
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
SMILESCC(C)CCOCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C14H22N2O3/c1-10(2)6-8-19-9-7-16-13-11(14(17)18)4-3-5-12(13)15/h3-5,10,16H,6-9,15H2,1-2H3,(H,17,18)
InChIKeyFLUUTXCSMFWSCX-UHFFFAOYSA-N
XLogP2.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.44
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'}

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Related Compounds

3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 62649052
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
3-chloro-2-(3-methylbutylamino)benzoic acid
CID 18803655
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 83207505

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The IUPAC name of 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid (CID 112578700) is 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid is CC(C)CCOCCNc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
The InChIKey is FLUUTXCSMFWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10(2)6-8-19-9-7-16-13-11(14(17)18)4-3-5-12(13)15/h3-5,10,16H,6-9,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid?
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid is sourced from PubChem (CID 112578700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).