3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid

C16H23NO3 — CID 103251667

IUPAC3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCOC2CCCCC2)c1
InChIInChI=1S/C16H23NO3/c18-16(19)14-6-4-5-13(11-14)12-17-9-10-20-15-7-2-1-3-8-15/h4-6,11,15,17H,1-3,7-10,12H2,(H,18,19)
InChIKeyFLHJUWWGDAKRHA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.82
Rot. Bonds7

About 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid

3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid (PubChem CID 103251667) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
PubChem CID103251667
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCOC2CCCCC2)c1
InChIInChI=1S/C16H23NO3/c18-16(19)14-6-4-5-13(11-14)12-17-9-10-20-15-7-2-1-3-8-15/h4-6,11,15,17H,1-3,7-10,12H2,(H,18,19)
InChIKeyFLHJUWWGDAKRHA-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
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CID 103251682
3-[[(6-cyclopentyloxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030447
2-[2-[(2-cyclopentyloxyethylamino)methyl]phenyl]acetic acid
CID 115461994
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-cyclohexyloxy-N-[(3-cyclopropylphenyl)methyl]propan-1-amine
CID 79970546
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
4-(2-cyclohexyloxyethylamino)benzoic acid
CID 63827610
3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
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3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid (CID 103251667) is 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid is O=C(O)c1cccc(CNCCOC2CCCCC2)c1.
What is the InChIKey of 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
The InChIKey is FLHJUWWGDAKRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-16(19)14-6-4-5-13(11-14)12-17-9-10-20-15-7-2-1-3-8-15/h4-6,11,15,17H,1-3,7-10,12H2,(H,18,19).
What are the key properties of 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid is sourced from PubChem (CID 103251667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).