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

C13H20N2O2 — CID 62200465

IUPAC5-amino-2-(hexan-2-ylamino)benzoic acid
SMILESCCCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H20N2O2/c1-3-4-5-9(2)15-12-7-6-10(14)8-11(12)13(16)17/h6-9,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyVODWHASQVXHMSV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.96
Rot. Bonds6

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

5-amino-2-(hexan-2-ylamino)benzoic acid (PubChem CID 62200465) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-amino-2-(hexan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(hexan-2-ylamino)benzoic acid
PubChem CID62200465
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name5-amino-2-(hexan-2-ylamino)benzoic acid
SMILESCCCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H20N2O2/c1-3-4-5-9(2)15-12-7-6-10(14)8-11(12)13(16)17/h6-9,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyVODWHASQVXHMSV-UHFFFAOYSA-N
XLogP2.96
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.96
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-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
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-(pentan-3-ylamino)benzoic acid
CID 60989133
5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657
5-amino-N-ethyl-2-[[(2R)-pentan-2-yl]amino]benzamide
CID 100653834
5-amino-2-(butan-2-ylamino)benzamide
CID 61311336
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(hexan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-2-(hexan-2-ylamino)benzoic acid (CID 62200465) is 5-amino-2-(hexan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(hexan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(hexan-2-ylamino)benzoic acid is CCCCC(C)Nc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(hexan-2-ylamino)benzoic acid?
The InChIKey is VODWHASQVXHMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-4-5-9(2)15-12-7-6-10(14)8-11(12)13(16)17/h6-9,15H,3-5,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-2-(hexan-2-ylamino)benzoic acid?
5-amino-2-(hexan-2-ylamino)benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(hexan-2-ylamino)benzoic acid is sourced from PubChem (CID 62200465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).