5-amino-2-(pentan-3-ylamino)benzoic acid

C12H18N2O2 — CID 60989133

IUPAC5-amino-2-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-3-9(4-2)14-11-6-5-8(13)7-10(11)12(15)16/h5-7,9,14H,3-4,13H2,1-2H3,(H,15,16)
InChIKeyAIUVRKLTQWSVRZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.57
Rot. Bonds5

About 5-amino-2-(pentan-3-ylamino)benzoic acid

5-amino-2-(pentan-3-ylamino)benzoic acid (PubChem CID 60989133) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 5-amino-2-(pentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(pentan-3-ylamino)benzoic acid
PubChem CID60989133
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name5-amino-2-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-3-9(4-2)14-11-6-5-8(13)7-10(11)12(15)16/h5-7,9,14H,3-4,13H2,1-2H3,(H,15,16)
InChIKeyAIUVRKLTQWSVRZ-UHFFFAOYSA-N
XLogP2.57
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.57
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)benzoic acid
CID 60988794
5-amino-2-(pentan-3-ylamino)benzamide
CID 61311719
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
5-amino-2-(butan-2-ylamino)benzamide
CID 61311336
2-(pentan-3-ylamino)benzoic acid
CID 43139564
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(methylamino)benzoic acid
CID 19006283
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
5-amino-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 61478628
5-amino-2-[[(2R)-butan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100639026
5-amino-2-(1-cyclohexylethylamino)benzoic acid
CID 62407430
5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(pentan-3-ylamino)benzoic acid?
The IUPAC name of 5-amino-2-(pentan-3-ylamino)benzoic acid (CID 60989133) is 5-amino-2-(pentan-3-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(pentan-3-ylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(pentan-3-ylamino)benzoic acid is CCC(CC)Nc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(pentan-3-ylamino)benzoic acid?
The InChIKey is AIUVRKLTQWSVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-9(4-2)14-11-6-5-8(13)7-10(11)12(15)16/h5-7,9,14H,3-4,13H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-2-(pentan-3-ylamino)benzoic acid?
5-amino-2-(pentan-3-ylamino)benzoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(pentan-3-ylamino)benzoic acid is sourced from PubChem (CID 60989133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).