4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C16H20N2O2 — CID 79532389

IUPAC4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(CNCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H20N2O2/c17-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(8-6-14)16(19)20/h1-4,14-15,18H,5-8,10-11H2,(H,19,20)
InChIKeyOMFZASGWQWRXOK-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.54
Rot. Bonds5

About 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532389) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79532389
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(CNCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H20N2O2/c17-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(8-6-14)16(19)20/h1-4,14-15,18H,5-8,10-11H2,(H,19,20)
InChIKeyOMFZASGWQWRXOK-UHFFFAOYSA-N
XLogP2.54
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
CID 143767157
4-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115584359
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106468068
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
3-[(4-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylic acid
CID 66031561
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79532389) is 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is N#Cc1ccc(CNCC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OMFZASGWQWRXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(8-6-14)16(19)20/h1-4,14-15,18H,5-8,10-11H2,(H,19,20).
What are the key properties of 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).