4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid

C15H23N3O2 — CID 105420191

IUPAC4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid
SMILESCN(CC1(N(C)C)CCC1)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C15H23N3O2/c1-17(2)15(7-4-8-15)10-18(3)13-9-11(16)5-6-12(13)14(19)20/h5-6,9H,4,7-8,10,16H2,1-3H3,(H,19,20)
InChIKeyJVTMBGYITPQWBR-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.89
Rot. Bonds5

About 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid

4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid (PubChem CID 105420191) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid
PubChem CID105420191
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid
SMILESCN(CC1(N(C)C)CCC1)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C15H23N3O2/c1-17(2)15(7-4-8-15)10-18(3)13-9-11(16)5-6-12(13)14(19)20/h5-6,9H,4,7-8,10,16H2,1-3H3,(H,19,20)
InChIKeyJVTMBGYITPQWBR-UHFFFAOYSA-N
XLogP1.89
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbenzoic acid
CID 105415380
4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid
CID 79312601
2-[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]benzoic acid
CID 105414289
3-amino-4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-N-methylbenzamide
CID 105414144
1-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-N,4-dimethylbenzene-1,2-diamine
CID 105414177
2-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
CID 105413428
1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine
CID 105414091
4-amino-2-[[1-(dimethylamino)cyclobutyl]methylamino]-N-methylbenzamide
CID 105413811
5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]thiophene-2-carboxylic acid
CID 105415367
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid
CID 105415374
5-[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 105420013
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
CID 107929337

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid?
The IUPAC name of 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid (CID 105420191) is 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid?
The canonical SMILES for 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid is CN(CC1(N(C)C)CCC1)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid?
The InChIKey is JVTMBGYITPQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17(2)15(7-4-8-15)10-18(3)13-9-11(16)5-6-12(13)14(19)20/h5-6,9H,4,7-8,10,16H2,1-3H3,(H,19,20).
What are the key properties of 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid?
4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid has a molecular weight of 277.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 105420191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).