4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid

C16H23NO3 — CID 103237686

IUPAC4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid
SMILESCC1CCCC(NCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H23NO3/c1-12-3-2-4-14(11-12)17-9-10-20-15-7-5-13(6-8-15)16(18)19/h5-8,12,14,17H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyJUPMYMPZYBJHNC-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.93
Rot. Bonds6

About 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid

4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid (PubChem CID 103237686) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid
PubChem CID103237686
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid
SMILESCC1CCCC(NCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H23NO3/c1-12-3-2-4-14(11-12)17-9-10-20-15-7-5-13(6-8-15)16(18)19/h5-8,12,14,17H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyJUPMYMPZYBJHNC-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.93
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

3-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042624
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042104
(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
CID 105106502
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid
CID 62332504
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
3-methyl-N-[2-(2-propoxyphenoxy)ethyl]cyclohexan-1-amine
CID 62571085
3-methyl-N-[(4-propoxyphenyl)methyl]cyclohexan-1-amine
CID 43317434
N-[2-(2,6-dichlorophenoxy)ethyl]-3-methylcyclohexan-1-amine
CID 63517342
2-[[(1R,3S)-3-methylcyclohexyl]amino]-1-phenylethanone
CID 122534357
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid (CID 103237686) is 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid is CC1CCCC(NCCOc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid?
The InChIKey is JUPMYMPZYBJHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-3-2-4-14(11-12)17-9-10-20-15-7-5-13(6-8-15)16(18)19/h5-8,12,14,17H,2-4,9-11H2,1H3,(H,18,19).
What are the key properties of 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid?
4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103237686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).