3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid

C15H14ClFN2O2 — CID 63117529

IUPAC3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(F)cc1Cl)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-10-2-4-11(17)7-12(10)16)14-5-3-9(15(20)21)6-13(14)18/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyZODQJTUENKZSRP-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.40
Rot. Bonds4

About 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid

3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 63117529) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID63117529
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(F)cc1Cl)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-10-2-4-11(17)7-12(10)16)14-5-3-9(15(20)21)6-13(14)18/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyZODQJTUENKZSRP-UHFFFAOYSA-N
XLogP3.40
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(5-chloro-2-fluorophenyl)methyl-methylamino]benzoic acid
CID 103046894
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
4-chloro-2-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466084
3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 61424468
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
CID 63514701
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
CID 115127624
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 61414834
2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119320659

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid (CID 63117529) is 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1ccc(F)cc1Cl)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is ZODQJTUENKZSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-19(8-10-2-4-11(17)7-12(10)16)14-5-3-9(15(20)21)6-13(14)18/h2-7H,8,18H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 308.74 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 63117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).