4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid

C15H20F2N2O2 — CID 105415374

IUPAC4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid
SMILESCN(CC1(N(C)C)CCC1)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H20F2N2O2/c1-18(2)15(5-4-6-15)9-19(3)13-11(16)7-10(14(20)21)8-12(13)17/h7-8H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyMGBGKKBXSYGVAC-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.58
Rot. Bonds5

About 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid

4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid (PubChem CID 105415374) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid
PubChem CID105415374
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid
SMILESCN(CC1(N(C)C)CCC1)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H20F2N2O2/c1-18(2)15(5-4-6-15)9-19(3)13-11(16)7-10(14(20)21)8-12(13)17/h7-8H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyMGBGKKBXSYGVAC-UHFFFAOYSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 12092
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4-(4-Methylpiperazin-1-yl)benzoic acid
CID 736532
4-(Butylamino)benzoic acid
CID 95946
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid
CID 20549376
Benzoic acid, p-(bis(2-bromoethyl)amino)-
CID 16283
4-(Pyrrolidin-1-yl)benzoic acid
CID 2795515
4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid
CID 57403380

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid (CID 105415374) is 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid is CN(CC1(N(C)C)CCC1)c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid?
The InChIKey is MGBGKKBXSYGVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-18(2)15(5-4-6-15)9-19(3)13-11(16)7-10(14(20)21)8-12(13)17/h7-8H,4-6,9H2,1-3H3,(H,20,21).
What are the key properties of 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid?
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid has a molecular weight of 298.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 105415374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).