4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid

C12H23NO3 — CID 79531975

IUPAC4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCOCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-2-16-8-7-13-9-10-3-5-11(6-4-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyZQZRLLBEQXXJJZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.50
Rot. Bonds7

About 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid

4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79531975) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79531975
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCOCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-2-16-8-7-13-9-10-3-5-11(6-4-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyZQZRLLBEQXXJJZ-UHFFFAOYSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.50
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-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532230
4-[[2-(diethylamino)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532481
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanamine
CID 66007358
4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964102
4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964071
4-[2-(2-ethoxyethoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 69099387
cis-(1R,3S)-3-(2-ethoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319333
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107263614
4-[(2-bromoprop-2-enylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532642
4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529800

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid (CID 79531975) is 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid is CCOCCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZQZRLLBEQXXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-16-8-7-13-9-10-3-5-11(6-4-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79531975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).