2-(butylamino)-5-methylbenzoic acid

C12H17NO2 — CID 18802498

IUPAC2-(butylamino)-5-methylbenzoic acid
SMILESCCCCNc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H17NO2/c1-3-4-7-13-11-6-5-9(2)8-10(11)12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyQOFYLYRCYQGWRS-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.91
Rot. Bonds5

About 2-(butylamino)-5-methylbenzoic acid

2-(butylamino)-5-methylbenzoic acid (PubChem CID 18802498) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(butylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(butylamino)-5-methylbenzoic acid
PubChem CID18802498
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(butylamino)-5-methylbenzoic acid
SMILESCCCCNc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H17NO2/c1-3-4-7-13-11-6-5-9(2)8-10(11)12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyQOFYLYRCYQGWRS-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979
5-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 62514840
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528850
5-methyl-2-(2-pyridin-4-ylethylamino)benzoic acid
CID 62515343

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(butylamino)-5-methylbenzoic acid (CID 18802498) is 2-(butylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(butylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(butylamino)-5-methylbenzoic acid is CCCCNc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-(butylamino)-5-methylbenzoic acid?
The InChIKey is QOFYLYRCYQGWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-7-13-11-6-5-9(2)8-10(11)12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(butylamino)-5-methylbenzoic acid?
2-(butylamino)-5-methylbenzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-5-methylbenzoic acid is sourced from PubChem (CID 18802498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).