4-[(cyclooctylmethylamino)methyl]benzoic acid

C17H25NO2 — CID 122030513

IUPAC4-[(cyclooctylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-14-6-4-2-1-3-5-7-14/h8-11,14,18H,1-7,12-13H2,(H,19,20)
InChIKeyUDSJNYXMWNEJCJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.83
Rot. Bonds5

About 4-[(cyclooctylmethylamino)methyl]benzoic acid

4-[(cyclooctylmethylamino)methyl]benzoic acid (PubChem CID 122030513) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[(cyclooctylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(cyclooctylmethylamino)methyl]benzoic acid
PubChem CID122030513
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[(cyclooctylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-14-6-4-2-1-3-5-7-14/h8-11,14,18H,1-7,12-13H2,(H,19,20)
InChIKeyUDSJNYXMWNEJCJ-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122031828
4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122034425
4-(cyclohexylmethylamino)benzoic acid
CID 13273360
1-cyclohexyl-N-[(4-phenylphenyl)methyl]methanamine
CID 43215570
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
4-[(cyclohexylmethylamino)methyl]aniline
CID 68506062
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclooctylmethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(cyclooctylmethylamino)methyl]benzoic acid (CID 122030513) is 4-[(cyclooctylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(cyclooctylmethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(cyclooctylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCC2CCCCCCC2)cc1.
What is the InChIKey of 4-[(cyclooctylmethylamino)methyl]benzoic acid?
The InChIKey is UDSJNYXMWNEJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-14-6-4-2-1-3-5-7-14/h8-11,14,18H,1-7,12-13H2,(H,19,20).
What are the key properties of 4-[(cyclooctylmethylamino)methyl]benzoic acid?
4-[(cyclooctylmethylamino)methyl]benzoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclooctylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 122030513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).