4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid

C15H14F2N2O2 — CID 81093298

IUPAC4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
SMILESNCc1ccc(CNc2ccc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H14F2N2O2/c16-13-11(15(20)21)5-6-12(14(13)17)19-8-10-3-1-9(7-18)2-4-10/h1-6,19H,7-8,18H2,(H,20,21)
InChIKeyFIOLHKWPFMTAAO-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.73
Rot. Bonds5

About 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid

4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid (PubChem CID 81093298) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
PubChem CID81093298
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
SMILESNCc1ccc(CNc2ccc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H14F2N2O2/c16-13-11(15(20)21)5-6-12(14(13)17)19-8-10-3-1-9(7-18)2-4-10/h1-6,19H,7-8,18H2,(H,20,21)
InChIKeyFIOLHKWPFMTAAO-UHFFFAOYSA-N
XLogP2.73
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2,3-difluoro-4-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 79838578
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
CID 79837782
2,3-difluoro-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419123
4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79838569
4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 106006335
2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 115544478
2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid
CID 114189738
4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
CID 114096481
2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid
CID 79840872
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid (CID 81093298) is 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid is NCc1ccc(CNc2ccc(C(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid?
The InChIKey is FIOLHKWPFMTAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c16-13-11(15(20)21)5-6-12(14(13)17)19-8-10-3-1-9(7-18)2-4-10/h1-6,19H,7-8,18H2,(H,20,21).
What are the key properties of 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid?
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 81093298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).