2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid

C13H17FN2O2 — CID 114101743

IUPAC2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid
SMILESCCC1(CNc2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C13H17FN2O2/c1-2-13(3-4-13)7-16-11-5-8(12(17)18)10(15)6-9(11)14/h5-6,16H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyITPGWTSBXRLBNE-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.71
Rot. Bonds5

About 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid

2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid (PubChem CID 114101743) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid
PubChem CID114101743
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid
SMILESCCC1(CNc2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C13H17FN2O2/c1-2-13(3-4-13)7-16-11-5-8(12(17)18)10(15)6-9(11)14/h5-6,16H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyITPGWTSBXRLBNE-UHFFFAOYSA-N
XLogP2.71
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.71
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-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid
CID 83112062
4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
CID 114109711
[1-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclopropyl]methanol
CID 107259483
4-[(1-ethylcyclopentyl)methylamino]-2-fluorobenzoic acid
CID 114126371
5-fluoro-2-[(1-propylcyclopropyl)methylamino]benzoic acid
CID 114102030
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
2-amino-4-fluoro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106295430
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
CID 62269481
2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
CID 106014240
2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid
CID 114278360

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid (CID 114101743) is 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid is CCC1(CNc2cc(C(=O)O)c(N)cc2F)CC1.
What is the InChIKey of 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid?
The InChIKey is ITPGWTSBXRLBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-2-13(3-4-13)7-16-11-5-8(12(17)18)10(15)6-9(11)14/h5-6,16H,2-4,7,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid?
2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 114101743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).