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

C15H22FN3O2 — CID 83112062

IUPAC2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid
SMILESCN(C)C1(CNc2cc(C(=O)O)c(N)cc2F)CCCC1
InChIInChI=1S/C15H22FN3O2/c1-19(2)15(5-3-4-6-15)9-18-13-7-10(14(20)21)12(17)8-11(13)16/h7-8,18H,3-6,9,17H2,1-2H3,(H,20,21)
InChIKeyLSKTVFHJZXTLQN-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.39
Rot. Bonds5

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

2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid (PubChem CID 83112062) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid
PubChem CID83112062
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid
SMILESCN(C)C1(CNc2cc(C(=O)O)c(N)cc2F)CCCC1
InChIInChI=1S/C15H22FN3O2/c1-19(2)15(5-3-4-6-15)9-18-13-7-10(14(20)21)12(17)8-11(13)16/h7-8,18H,3-6,9,17H2,1-2H3,(H,20,21)
InChIKeyLSKTVFHJZXTLQN-UHFFFAOYSA-N
XLogP2.39
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.39
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

2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid
CID 114101743
4-[[1-(dimethylamino)cyclopentyl]methylamino]-6-methylpyridine-3-carboxylic acid
CID 83121725
1-N-[[1-(dimethylamino)cyclopentyl]methyl]-3,5-difluorobenzene-1,2-diamine
CID 83116976
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenesulfonamide
CID 83114460
5-amino-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzamide
CID 105420168
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
4-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-2-fluorobenzamide
CID 83107917
2-[[1-(dimethylamino)cyclopentyl]methylamino]-3-methylbenzoic acid
CID 107112365
4-amino-2-[[1-(dimethylamino)cyclobutyl]methylamino]-N-methylbenzamide
CID 105413811
4-[[1-(dimethylamino)cyclopentyl]methylamino]benzoic acid
CID 83121256

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid (CID 83112062) is 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid is CN(C)C1(CNc2cc(C(=O)O)c(N)cc2F)CCCC1.
What is the InChIKey of 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid?
The InChIKey is LSKTVFHJZXTLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-19(2)15(5-3-4-6-15)9-18-13-7-10(14(20)21)12(17)8-11(13)16/h7-8,18H,3-6,9,17H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid?
2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(dimethylamino)cyclopentyl]methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 83112062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).