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

C16H23NO3 — CID 103251682

IUPAC2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCOC1CCCCC1
InChIInChI=1S/C16H23NO3/c18-16(19)15-9-5-4-6-13(15)12-17-10-11-20-14-7-2-1-3-8-14/h4-6,9,14,17H,1-3,7-8,10-12H2,(H,18,19)
InChIKeyTUAHNBHRIDJFRD-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.82
Rot. Bonds7

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

2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid (PubChem CID 103251682) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
PubChem CID103251682
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCOC1CCCCC1
InChIInChI=1S/C16H23NO3/c18-16(19)15-9-5-4-6-13(15)12-17-10-11-20-14-7-2-1-3-8-14/h4-6,9,14,17H,1-3,7-8,10-12H2,(H,18,19)
InChIKeyTUAHNBHRIDJFRD-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

2-[2-[(2-cyclopentyloxyethylamino)methyl]phenyl]acetic acid
CID 115461994
2-(cyclopentyloxymethyl)benzoic acid
CID 43473147
3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
CID 103251667
2-[(cyclopentyloxyamino)methyl]benzoic acid
CID 103262137
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
2-chloro-6-[(2-cyclopentyloxyethylamino)methyl]phenol
CID 112554358
2-(2-cyclohexyloxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 63828189
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
The IUPAC name of 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid (CID 103251682) is 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid is O=C(O)c1ccccc1CNCCOC1CCCCC1.
What is the InChIKey of 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
The InChIKey is TUAHNBHRIDJFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-16(19)15-9-5-4-6-13(15)12-17-10-11-20-14-7-2-1-3-8-14/h4-6,9,14,17H,1-3,7-8,10-12H2,(H,18,19).
What are the key properties of 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid?
2-[(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 2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid is sourced from PubChem (CID 103251682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).