2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid

C16H21NO2 — CID 63681993

IUPAC2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
SMILESCc1ccc(NCC2CC3CCC2C3)c(C(=O)O)c1
InChIInChI=1S/C16H21NO2/c1-10-2-5-15(14(6-10)16(18)19)17-9-13-8-11-3-4-12(13)7-11/h2,5-6,11-13,17H,3-4,7-9H2,1H3,(H,18,19)
InChIKeyXSLKSDXRIQIUNS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.54
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid

2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid (PubChem CID 63681993) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
PubChem CID63681993
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
SMILESCc1ccc(NCC2CC3CCC2C3)c(C(=O)O)c1
InChIInChI=1S/C16H21NO2/c1-10-2-5-15(14(6-10)16(18)19)17-9-13-8-11-3-4-12(13)7-11/h2,5-6,11-13,17H,3-4,7-9H2,1H3,(H,18,19)
InChIKeyXSLKSDXRIQIUNS-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylbenzene-1,2-diamine
CID 63689970
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-4-methylaniline
CID 79554507
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-hydrazinyl-5-methylbenzamide
CID 63686870
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
2-(2-bicyclo[2.2.1]heptanylmethylamino)-6-methylpyridine-3-carboxylic acid
CID 63685394
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509
5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid
CID 55225101
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylaniline
CID 79554012
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline
CID 79555117
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115784981

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid (CID 63681993) is 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid is Cc1ccc(NCC2CC3CCC2C3)c(C(=O)O)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid?
The InChIKey is XSLKSDXRIQIUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-2-5-15(14(6-10)16(18)19)17-9-13-8-11-3-4-12(13)7-11/h2,5-6,11-13,17H,3-4,7-9H2,1H3,(H,18,19).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid?
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid is sourced from PubChem (CID 63681993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).