1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine

C21H29FN2 — CID 163409150

IUPAC1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine
SMILESCc1cc(CNCC2CCCCC2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H29FN2/c1-16-12-20(14-23-13-18-6-4-3-5-7-18)17(2)24(16)15-19-8-10-21(22)11-9-19/h8-12,18,23H,3-7,13-15H2,1-2H3
InChIKeyOKMGWUOJCFXGRV-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.96
Rot. Bonds6

About 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine

1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine (PubChem CID 163409150) has the molecular formula C21H29FN2 and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine
PubChem CID163409150
Molecular FormulaC21H29FN2
Molecular Weight328.48 g/mol
Exact Mass328.23
IUPAC Name1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine
SMILESCc1cc(CNCC2CCCCC2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H29FN2/c1-16-12-20(14-23-13-18-6-4-3-5-7-18)17(2)24(16)15-19-8-10-21(22)11-9-19/h8-12,18,23H,3-7,13-15H2,1-2H3
InChIKeyOKMGWUOJCFXGRV-UHFFFAOYSA-N
XLogP4.96
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine?
The IUPAC name of 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine (CID 163409150) is 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine?
The canonical SMILES for 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine is Cc1cc(CNCC2CCCCC2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine?
The InChIKey is OKMGWUOJCFXGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2/c1-16-12-20(14-23-13-18-6-4-3-5-7-18)17(2)24(16)15-19-8-10-21(22)11-9-19/h8-12,18,23H,3-7,13-15H2,1-2H3.
What are the key properties of 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine?
1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine has a molecular weight of 328.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methyl]methanamine is sourced from PubChem (CID 163409150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).