3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid

C13H16ClNO2 — CID 102670029

IUPAC3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1Cl)C1CCC1
InChIInChI=1S/C13H16ClNO2/c1-15(11-3-2-4-11)8-10-6-5-9(13(16)17)7-12(10)14/h5-7,11H,2-4,8H2,1H3,(H,16,17)
InChIKeyPTWBHBBQCWEXOU-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.02
Rot. Bonds4

About 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid

3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid (PubChem CID 102670029) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
PubChem CID102670029
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1Cl)C1CCC1
InChIInChI=1S/C13H16ClNO2/c1-15(11-3-2-4-11)8-10-6-5-9(13(16)17)7-12(10)14/h5-7,11H,2-4,8H2,1H3,(H,16,17)
InChIKeyPTWBHBBQCWEXOU-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 102669858
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
CID 102670015
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylcycloheptanamine
CID 113471328
3-chloro-N'-hydroxy-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 102666920
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid (CID 102670029) is 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1Cl)C1CCC1.
What is the InChIKey of 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid?
The InChIKey is PTWBHBBQCWEXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15(11-3-2-4-11)8-10-6-5-9(13(16)17)7-12(10)14/h5-7,11H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid?
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102670029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).