1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid

C13H25NO4 — CID 79637773

IUPAC1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(OCCOC(C)C)C1
InChIInChI=1S/C13H25NO4/c1-10(2)17-7-8-18-11-5-4-6-13(9-11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyFTHLGNQQXKPTPE-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.41
Rot. Bonds7

About 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid

1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 79637773) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
PubChem CID79637773
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(OCCOC(C)C)C1
InChIInChI=1S/C13H25NO4/c1-10(2)17-7-8-18-11-5-4-6-13(9-11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyFTHLGNQQXKPTPE-UHFFFAOYSA-N
XLogP1.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(propan-2-ylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
CID 79637327
3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 103180113
3-(2-methoxyethoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648903
3-(cyclopentylmethoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637509
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
CID 79648891
methyl 1-(methylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylate
CID 79637171
1-(ethylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 79638153
3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79638073
1-amino-3-(2-propan-2-yloxyethoxy)cyclopentane-1-carboxylic acid
CID 79649444
[1-amino-3-(2-propan-2-yloxyethoxy)cyclohexyl]methanol
CID 79640661
1-(cyclopropylamino)-3-(2-propan-2-yloxyethoxy)cyclopentane-1-carboxamide
CID 79649443
1-(ethylamino)-3-(2-propan-2-yloxyethoxy)cyclopentane-1-carboxamide
CID 79648904

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid (CID 79637773) is 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(OCCOC(C)C)C1.
What is the InChIKey of 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is FTHLGNQQXKPTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-10(2)17-7-8-18-11-5-4-6-13(9-11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid?
1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).