4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid

C18H25NO2 — CID 65347721

IUPAC4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
SMILESCC1(C)C2CCC1(C)C(NCc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C18H25NO2/c1-17(2)14-8-9-18(17,3)15(10-14)19-11-12-4-6-13(7-5-12)16(20)21/h4-7,14-15,19H,8-11H2,1-3H3,(H,20,21)
InChIKeyFUKZTUFEWOWHCI-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.69
Rot. Bonds4

About 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid

4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid (PubChem CID 65347721) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
PubChem CID65347721
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
SMILESCC1(C)C2CCC1(C)C(NCc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C18H25NO2/c1-17(2)14-8-9-18(17,3)15(10-14)19-11-12-4-6-13(7-5-12)16(20)21/h4-7,14-15,19H,8-11H2,1-3H3,(H,20,21)
InChIKeyFUKZTUFEWOWHCI-UHFFFAOYSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

N-methyl-4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzamide
CID 78849595
(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 23619995
1,7,7-trimethyl-N-(pyridin-4-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 43222723
1,7,7-trimethyl-N-(1H-pyrrol-3-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 66408508
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
1,7,7-trimethyl-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 43222733
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol
CID 103953120
(1S,2R,4R)-1,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptan-2-amine
CID 22629760
1,7,7-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 43223186
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(carbamoylamino)methyl]benzoate
CID 75524889
2-[2,6-dimethoxy-4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]phenoxy]acetamide
CID 47013658
(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 99846801

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid (CID 65347721) is 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid is CC1(C)C2CCC1(C)C(NCc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid?
The InChIKey is FUKZTUFEWOWHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17(2)14-8-9-18(17,3)15(10-14)19-11-12-4-6-13(7-5-12)16(20)21/h4-7,14-15,19H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid?
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid has a molecular weight of 287.40 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 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid is sourced from PubChem (CID 65347721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).