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

C13H25NO3 — CID 79532230

IUPAC4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)OCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-10(2)17-8-7-14-9-11-3-5-12(6-4-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyUTPBZOWGKTVZAL-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.89
Rot. Bonds7

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

4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532230) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532230
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)OCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-10(2)17-8-7-14-9-11-3-5-12(6-4-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyUTPBZOWGKTVZAL-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.89
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-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531975
4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113450614
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 81037703
N-(piperidin-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 104759387
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
4-[[2-(diethylamino)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532481
4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964071
N-cyclopropyl-2-(2-propan-2-yloxyethylamino)acetamide
CID 60697253
4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid
CID 82849273
4-[[(3-propan-2-ylcyclobutyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 103565225
4-amino-N-(2-propan-2-yloxyethyl)cyclohexane-1-carboxamide
CID 104761102

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532230) is 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid is CC(C)OCCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UTPBZOWGKTVZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)17-8-7-14-9-11-3-5-12(6-4-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).