3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid

C15H20INO2 — CID 114083263

IUPAC3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1ccc(I)cc1
InChIInChI=1S/C15H20INO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h5-8,10,12,14,17H,2-4,9H2,1H3,(H,18,19)
InChIKeyPNWNPTKONKZJMD-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.59
Rot. Bonds4

About 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid

3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 114083263) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID114083263
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1ccc(I)cc1
InChIInChI=1S/C15H20INO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h5-8,10,12,14,17H,2-4,9H2,1H3,(H,18,19)
InChIKeyPNWNPTKONKZJMD-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066345
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 104881581
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 114985913
3-[1-(4-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066346
3-(1-pyridin-4-ylethylamino)cyclohexane-1-carboxylic acid
CID 65066385
N-[1-(4-iodophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43775452
3-ethyl-N-[1-(4-iodophenyl)ethyl]cyclohexan-1-amine
CID 64742976
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
4-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43791667
3-[[(1R)-1-(2-methylphenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 104881612
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid (CID 114083263) is 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid is CC(NC1CCCC(C(=O)O)C1)c1ccc(I)cc1.
What is the InChIKey of 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PNWNPTKONKZJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h5-8,10,12,14,17H,2-4,9H2,1H3,(H,18,19).
What are the key properties of 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid?
3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 373.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114083263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).