5-amino-2-(butan-2-ylamino)benzoic acid

C11H16N2O2 — CID 60988794

IUPAC5-amino-2-(butan-2-ylamino)benzoic acid
SMILESCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H16N2O2/c1-3-7(2)13-10-5-4-8(12)6-9(10)11(14)15/h4-7,13H,3,12H2,1-2H3,(H,14,15)
InChIKeyPAUGENIOTBUSOT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.18
Rot. Bonds4

About 5-amino-2-(butan-2-ylamino)benzoic acid

5-amino-2-(butan-2-ylamino)benzoic acid (PubChem CID 60988794) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-amino-2-(butan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(butan-2-ylamino)benzoic acid
PubChem CID60988794
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name5-amino-2-(butan-2-ylamino)benzoic acid
SMILESCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H16N2O2/c1-3-7(2)13-10-5-4-8(12)6-9(10)11(14)15/h4-7,13H,3,12H2,1-2H3,(H,14,15)
InChIKeyPAUGENIOTBUSOT-UHFFFAOYSA-N
XLogP2.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(butan-2-ylamino)benzamide
CID 61311336
5-amino-2-(pentan-3-ylamino)benzoic acid
CID 60989133
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
5-amino-2-[[(2R)-butan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100639026
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
5-amino-2-[[(2R)-butan-2-yl]amino]-N-propylbenzamide
CID 100639001
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
5-amino-2-(pentan-2-ylamino)benzamide
CID 61311530
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
5-amino-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 61478628

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(butan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-2-(butan-2-ylamino)benzoic acid (CID 60988794) is 5-amino-2-(butan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(butan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(butan-2-ylamino)benzoic acid is CCC(C)Nc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(butan-2-ylamino)benzoic acid?
The InChIKey is PAUGENIOTBUSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-7(2)13-10-5-4-8(12)6-9(10)11(14)15/h4-7,13H,3,12H2,1-2H3,(H,14,15).
What are the key properties of 5-amino-2-(butan-2-ylamino)benzoic acid?
5-amino-2-(butan-2-ylamino)benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(butan-2-ylamino)benzoic acid is sourced from PubChem (CID 60988794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).