2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid

C17H23NO2 — CID 63682509

IUPAC2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(N(C)CC2CC3CCC2C3)c(C(=O)O)c1
InChIInChI=1S/C17H23NO2/c1-11-3-6-16(15(7-11)17(19)20)18(2)10-14-9-12-4-5-13(14)8-12/h3,6-7,12-14H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyRWCUOTSRXQHMTO-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.57
Rot. Bonds4

About 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid

2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid (PubChem CID 63682509) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
PubChem CID63682509
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(N(C)CC2CC3CCC2C3)c(C(=O)O)c1
InChIInChI=1S/C17H23NO2/c1-11-3-6-16(15(7-11)17(19)20)18(2)10-14-9-12-4-5-13(14)8-12/h3,6-7,12-14H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyRWCUOTSRXQHMTO-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
CID 63681993
5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 55227035
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluoropyridine-4-carboxylic acid
CID 105382343
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide
CID 114892570
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115784981
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
CID 81145193
6-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]pyridine-3-carboxylic acid
CID 63682341
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
(1S)-1-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63682288

Frequently Asked Questions

What is the IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid (CID 63682509) is 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid is Cc1ccc(N(C)CC2CC3CCC2C3)c(C(=O)O)c1.
What is the InChIKey of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid?
The InChIKey is RWCUOTSRXQHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-3-6-16(15(7-11)17(19)20)18(2)10-14-9-12-4-5-13(14)8-12/h3,6-7,12-14H,4-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid?
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 63682509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).