2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid

C13H18FN3O2 — CID 62978741

IUPAC2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
SMILESCN(CCNc1cc(C(=O)O)c(N)cc1F)C1CC1
InChIInChI=1S/C13H18FN3O2/c1-17(8-2-3-8)5-4-16-12-6-9(13(18)19)11(15)7-10(12)14/h6-8,16H,2-5,15H2,1H3,(H,18,19)
InChIKeyQVRGKBQWFYEDNN-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.61
Rot. Bonds6

About 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid

2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid (PubChem CID 62978741) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
PubChem CID62978741
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
SMILESCN(CCNc1cc(C(=O)O)c(N)cc1F)C1CC1
InChIInChI=1S/C13H18FN3O2/c1-17(8-2-3-8)5-4-16-12-6-9(13(18)19)11(15)7-10(12)14/h6-8,16H,2-5,15H2,1H3,(H,18,19)
InChIKeyQVRGKBQWFYEDNN-UHFFFAOYSA-N
XLogP1.61
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
CID 62978910
1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259201
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
4-[2-[cyclopentyl(methyl)amino]ethylamino]-2,3-difluorobenzoic acid
CID 79834906
2-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluorobenzene-1,2-diamine
CID 62974996
3-amino-4-[2-[cyclopropyl(methyl)amino]ethylamino]benzamide
CID 62976085
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid
CID 83112062
4-chloro-1-N-[2-[cyclopropyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 62976267
N'-cyclopropyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-methylethane-1,2-diamine
CID 103911705
2-N-[2-[cyclopropyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 62975524

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid (CID 62978741) is 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid is CN(CCNc1cc(C(=O)O)c(N)cc1F)C1CC1.
What is the InChIKey of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid?
The InChIKey is QVRGKBQWFYEDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-17(8-2-3-8)5-4-16-12-6-9(13(18)19)11(15)7-10(12)14/h6-8,16H,2-5,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid?
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 62978741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).