2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid

C15H21NO2 — CID 81281566

IUPAC2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
SMILESCc1cc(NCC2(C)CCCC2)ccc1C(=O)O
InChIInChI=1S/C15H21NO2/c1-11-9-12(5-6-13(11)14(17)18)16-10-15(2)7-3-4-8-15/h5-6,9,16H,3-4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyXEEBWHGIGUWMBT-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.69
Rot. Bonds4

About 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid

2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid (PubChem CID 81281566) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
PubChem CID81281566
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
SMILESCc1cc(NCC2(C)CCCC2)ccc1C(=O)O
InChIInChI=1S/C15H21NO2/c1-11-9-12(5-6-13(11)14(17)18)16-10-15(2)7-3-4-8-15/h5-6,9,16H,3-4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyXEEBWHGIGUWMBT-UHFFFAOYSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
CID 114107353
5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
1-[(4-carbamoyl-3-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433360
4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid
CID 106101989
4-[[2-(1-aminocyclopentyl)acetyl]amino]-2-methylbenzoic acid
CID 64676821
4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
CID 114095147
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid (CID 81281566) is 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid is Cc1cc(NCC2(C)CCCC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
The InChIKey is XEEBWHGIGUWMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-9-12(5-6-13(11)14(17)18)16-10-15(2)7-3-4-8-15/h5-6,9,16H,3-4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid is sourced from PubChem (CID 81281566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).