2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid

C16H23FN2O2 — CID 105418433

IUPAC2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid
SMILESCN(Cc1ccc(F)cc1C(=O)O)CC1(N(C)C)CCC1
InChIInChI=1S/C16H23FN2O2/c1-18(2)16(7-4-8-16)11-19(3)10-12-5-6-13(17)9-14(12)15(20)21/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyRRIOQBJRMAILTD-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.44
Rot. Bonds6

About 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid

2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid (PubChem CID 105418433) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid
PubChem CID105418433
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid
SMILESCN(Cc1ccc(F)cc1C(=O)O)CC1(N(C)C)CCC1
InChIInChI=1S/C16H23FN2O2/c1-18(2)16(7-4-8-16)11-19(3)10-12-5-6-13(17)9-14(12)15(20)21/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyRRIOQBJRMAILTD-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
1-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-(4-fluorophenyl)propan-2-one
CID 105415832
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-1-(4-fluorophenyl)ethanone
CID 105415757
5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 114949509
2-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
CID 105413428
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
4-fluoro-2-[[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]methyl]phenol
CID 56720245
1-[[[3-(aminomethyl)-2-fluorophenyl]methyl-methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 107113662
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 115245867
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 105415399

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid (CID 105418433) is 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid is CN(Cc1ccc(F)cc1C(=O)O)CC1(N(C)C)CCC1.
What is the InChIKey of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid?
The InChIKey is RRIOQBJRMAILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-18(2)16(7-4-8-16)11-19(3)10-12-5-6-13(17)9-14(12)15(20)21/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid?
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 105418433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).