2-(3-hydroxypentan-3-ylamino)benzoic acid

C12H17NO3 — CID 175069795

IUPAC2-(3-hydroxypentan-3-ylamino)benzoic acid
SMILESCCC(O)(CC)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-12(16,4-2)13-10-8-6-5-7-9(10)11(14)15/h5-8,13,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyMMIANDGUMUCESA-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.31
Rot. Bonds5

About 2-(3-hydroxypentan-3-ylamino)benzoic acid

2-(3-hydroxypentan-3-ylamino)benzoic acid (PubChem CID 175069795) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(3-hydroxypentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxypentan-3-ylamino)benzoic acid
PubChem CID175069795
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(3-hydroxypentan-3-ylamino)benzoic acid
SMILESCCC(O)(CC)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-12(16,4-2)13-10-8-6-5-7-9(10)11(14)15/h5-8,13,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyMMIANDGUMUCESA-UHFFFAOYSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid
CID 55223582
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-(1-hydroxypropylamino)benzoic acid
CID 19907036
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
CID 170843062
CID 170843062
CID 66717184
CID 66717184
2-[[2-(ethylamino)benzoyl]amino]benzoic acid
CID 14221255
2-(tetradecylamino)benzoic acid
CID 15090293
2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzoic acid
CID 43322139
2-[(2-amino-2-methylpentanoyl)amino]benzoic acid
CID 61157007
2-hydrazinylbenzoic acid;hydron;chloride
CID 51064113

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypentan-3-ylamino)benzoic acid?
The IUPAC name of 2-(3-hydroxypentan-3-ylamino)benzoic acid (CID 175069795) is 2-(3-hydroxypentan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-(3-hydroxypentan-3-ylamino)benzoic acid?
The canonical SMILES for 2-(3-hydroxypentan-3-ylamino)benzoic acid is CCC(O)(CC)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-hydroxypentan-3-ylamino)benzoic acid?
The InChIKey is MMIANDGUMUCESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-12(16,4-2)13-10-8-6-5-7-9(10)11(14)15/h5-8,13,16H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-hydroxypentan-3-ylamino)benzoic acid?
2-(3-hydroxypentan-3-ylamino)benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypentan-3-ylamino)benzoic acid is sourced from PubChem (CID 175069795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).