3-[cycloheptyl(methyl)amino]benzoic acid

C15H21NO2 — CID 102822720

IUPAC3-[cycloheptyl(methyl)amino]benzoic acid
SMILESCN(c1cccc(C(=O)O)c1)C1CCCCCC1
InChIInChI=1S/C15H21NO2/c1-16(13-8-4-2-3-5-9-13)14-10-6-7-12(11-14)15(17)18/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyZRTSKPYNIJOSEH-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.54
Rot. Bonds3

About 3-[cycloheptyl(methyl)amino]benzoic acid

3-[cycloheptyl(methyl)amino]benzoic acid (PubChem CID 102822720) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]benzoic acid
PubChem CID102822720
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[cycloheptyl(methyl)amino]benzoic acid
SMILESCN(c1cccc(C(=O)O)c1)C1CCCCCC1
InChIInChI=1S/C15H21NO2/c1-16(13-8-4-2-3-5-9-13)14-10-6-7-12(11-14)15(17)18/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyZRTSKPYNIJOSEH-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopentyl(methyl)amino]benzamide
CID 66960912
3-[1-cyclopropylethyl(methyl)amino]benzoic acid
CID 102822708
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
CID 54888169
3-N-cycloheptyl-3-N-methylbenzene-1,3-diamine
CID 43613770
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109697
2-amino-3-[cyclohexyl(methyl)amino]benzoic acid
CID 113332437
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
2-[3-[cyclopropyl(methyl)amino]phenyl]quinoxaline-6-carboxylic acid
CID 175276154
3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
CID 70098095

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(methyl)amino]benzoic acid?
The IUPAC name of 3-[cycloheptyl(methyl)amino]benzoic acid (CID 102822720) is 3-[cycloheptyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]benzoic acid is CN(c1cccc(C(=O)O)c1)C1CCCCCC1.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]benzoic acid?
The InChIKey is ZRTSKPYNIJOSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-16(13-8-4-2-3-5-9-13)14-10-6-7-12(11-14)15(17)18/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[cycloheptyl(methyl)amino]benzoic acid?
3-[cycloheptyl(methyl)amino]benzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(methyl)amino]benzoic acid is sourced from PubChem (CID 102822720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).