N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine

C21H30N2O — CID 50850630

IUPACN-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine
SMILESCCOc1ccc(-n2c(C)cc(CNC3CCCCC3)c2C)cc1
InChIInChI=1S/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3
InChIKeyNARSPBJMEWPBOK-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.92
Rot. Bonds6

About N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine

N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine (PubChem CID 50850630) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine
PubChem CID50850630
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine
SMILESCCOc1ccc(-n2c(C)cc(CNC3CCCCC3)c2C)cc1
InChIInChI=1S/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3
InChIKeyNARSPBJMEWPBOK-UHFFFAOYSA-N
XLogP4.92
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
The IUPAC name of N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine (CID 50850630) is N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine is CCOc1ccc(-n2c(C)cc(CNC3CCCCC3)c2C)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
The InChIKey is NARSPBJMEWPBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine has a molecular weight of 326.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine is sourced from PubChem (CID 50850630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).