2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid

C14H27NO3 — CID 55228468

IUPAC2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCOCCN(CC)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-15(8-9-18-5-2)13-10-11(3)6-7-12(13)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyBZOQCPTWKIMBHJ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid

2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 55228468) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID55228468
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCOCCN(CC)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-15(8-9-18-5-2)13-10-11(3)6-7-12(13)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyBZOQCPTWKIMBHJ-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dibutylamino)-4-methylcyclohexane-1-carboxylic acid
CID 63067550
4-[3-ethoxypropyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66246291
4-ethyl-2-[ethyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 63066878
3-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexan-1-ol
CID 165498158
4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 63068320
2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 63068922
3-[cyclopropyl(2-ethoxyethyl)amino]propanoic acid
CID 60838703
3-[2-ethoxyethyl(ethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55237345
2-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81059586
2-[2-ethoxyethyl(ethyl)amino]-3,5-dimethylcyclohexan-1-ol
CID 64751103
2-(3-ethoxypropyl)cyclobutane-1-carboxylic acid
CID 81009121
2-(diethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 63068055

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 55228468) is 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid is CCOCCN(CC)C1CC(C)CCC1C(=O)O.
What is the InChIKey of 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is BZOQCPTWKIMBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-15(8-9-18-5-2)13-10-11(3)6-7-12(13)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 55228468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).