2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid

C16H17FN2O2 — CID 104500786

IUPAC2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccc(C(=O)O)c(N)c2)cc(C)c1F
InChIInChI=1S/C16H17FN2O2/c1-9-5-11(6-10(2)15(9)17)8-19-12-3-4-13(16(20)21)14(18)7-12/h3-7,19H,8,18H2,1-2H3,(H,20,21)
InChIKeyZXSCQCMOJSZWFP-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.34
Rot. Bonds4

About 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid

2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid (PubChem CID 104500786) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
PubChem CID104500786
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccc(C(=O)O)c(N)c2)cc(C)c1F
InChIInChI=1S/C16H17FN2O2/c1-9-5-11(6-10(2)15(9)17)8-19-12-3-4-13(16(20)21)14(18)7-12/h3-7,19H,8,18H2,1-2H3,(H,20,21)
InChIKeyZXSCQCMOJSZWFP-UHFFFAOYSA-N
XLogP3.34
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.34
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

2-amino-4-(benzylamino)benzoic acid
CID 104500082
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
CID 104500261
2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
CID 113419845
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-amino-4-(2-ethoxyethylamino)benzoic acid
CID 104500034
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid
CID 80517089
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
2-amino-4-[(2-chloro-6-methoxyphenyl)methylamino]benzoic acid
CID 103293324

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid (CID 104500786) is 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid is Cc1cc(CNc2ccc(C(=O)O)c(N)c2)cc(C)c1F.
What is the InChIKey of 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid?
The InChIKey is ZXSCQCMOJSZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-9-5-11(6-10(2)15(9)17)8-19-12-3-4-13(16(20)21)14(18)7-12/h3-7,19H,8,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid?
2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 104500786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).