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

C20H28N2O — CID 50850646

IUPACN-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine
SMILESCOc1ccc(-n2c(C)cc(CNC3CCCCC3)c2C)cc1
InChIInChI=1S/C20H28N2O/c1-15-13-17(14-21-18-7-5-4-6-8-18)16(2)22(15)19-9-11-20(23-3)12-10-19/h9-13,18,21H,4-8,14H2,1-3H3
InChIKeyBCEUFGXMKXSTOV-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.53
Rot. Bonds5

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

N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine (PubChem CID 50850646) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine
PubChem CID50850646
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC NameN-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine
SMILESCOc1ccc(-n2c(C)cc(CNC3CCCCC3)c2C)cc1
InChIInChI=1S/C20H28N2O/c1-15-13-17(14-21-18-7-5-4-6-8-18)16(2)22(15)19-9-11-20(23-3)12-10-19/h9-13,18,21H,4-8,14H2,1-3H3
InChIKeyBCEUFGXMKXSTOV-UHFFFAOYSA-N
XLogP4.53
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.53
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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
The IUPAC name of N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine (CID 50850646) is N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine is COc1ccc(-n2c(C)cc(CNC3CCCCC3)c2C)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
The InChIKey is BCEUFGXMKXSTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-15-13-17(14-21-18-7-5-4-6-8-18)16(2)22(15)19-9-11-20(23-3)12-10-19/h9-13,18,21H,4-8,14H2,1-3H3.
What are the key properties of N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine?
N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine has a molecular weight of 312.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]cyclohexanamine is sourced from PubChem (CID 50850646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).